 Entering Gaussian System, Link 0=g09
 Input=ala_RS_Cis_Neu_CuCl_2.com
 Output=ala_RS_Cis_Neu_CuCl_2.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-5884.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=      5886.
  
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 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
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 including trade secrets, belonging to Gaussian, Inc.
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                26-Jul-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Jul 26 15:20:54 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Ala_RS_Cis_Neu_CuCl_2
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -10.34466   5.1174    0.10935 
 C                    -9.14037   4.2242   -0.20703 
 H                    -11.28255   4.53053   0.00901 
 H                    -10.39354   5.96767  -0.60398 
 H                    -10.28618   5.5075    1.1482 
 C                    -7.80225   4.94667  -0.13869 
 O                    -6.7883    4.3279   -0.42109 
 O                    -7.68353   6.24791   0.21401 
 H                    -8.42906   6.81324   0.45217 
 N                    -9.14486   3.0747    0.69963 
 H                    -9.27301   3.85423  -1.24771 
 H                    -8.96555   3.39125   1.68106 
 H                    -8.39621   2.39859   0.42254 
 H                    -4.17903  -0.86047   0.23392 
 H                    -6.56945  -0.37755   0.44627 
 C                    -4.03478   0.19556  -0.07887 
 N                    -6.43265   0.62305   0.17301 
 H                    -3.79621   0.80399   0.82001 
 O                    -5.80225   3.0505   -0.7663 
 C                    -5.30464   0.7212   -0.75722 
 H                    -3.17067   0.22839  -0.77498 
 H                    -7.30712   0.92733  -0.31451 
 C                    -5.10113   2.15373  -1.20996 
 O                    -4.15088   2.45869  -2.11992 
 H                    -5.52092   0.09704  -1.65307 
 H                    -3.58722   1.7816   -2.51875 
 Cu                   -7.23559   2.70535  -0.17683 
 Cl                   -7.71901   2.34255  -1.63756 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     28 NQM=       28 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12           1           1           1          12          16          16           1          14
 AtmWgt=  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000  15.9949146  15.9949146   1.0078250  14.0030740
 NucSpn=           0           0           1           1           1           0           0           0           1           2
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000
 NMagM=    0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   2.7928460   0.4037610
 AtZNuc=   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   8.0000000   8.0000000   1.0000000   7.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1           1          12          14           1          16          12
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  14.0030740   1.0078250  15.9949146  12.0000000
 NucSpn=           1           1           1           1           1           0           2           1           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.4037610   2.7928460   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   7.0000000   1.0000000   8.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28
 IAtWgt=           1           1          12          16           1           1          63          35
 AtmWgt=   1.0078250   1.0078250  12.0000000  15.9949146   1.0078250   1.0078250  62.9295992  34.9688527
 NucSpn=           1           1           0           0           1           1           3           3
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000
 NMagM=    2.7928460   2.7928460   0.0000000   0.0000000   2.7928460   2.7928460   2.2233000   0.8218740
 AtZNuc=   1.0000000   1.0000000   6.0000000   8.0000000   1.0000000   1.0000000  29.0000000  17.0000000
 Leave Link  101 at Mon Jul 26 15:20:55 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5324         calculate D2E/DX2 analytically  !
 ! R2    R(1,3)                  1.1109         calculate D2E/DX2 analytically  !
 ! R3    R(1,4)                  1.1109         calculate D2E/DX2 analytically  !
 ! R4    R(1,5)                  1.1112         calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.5222         calculate D2E/DX2 analytically  !
 ! R6    R(2,10)                 1.464          calculate D2E/DX2 analytically  !
 ! R7    R(2,11)                 1.1124         calculate D2E/DX2 analytically  !
 ! R8    R(6,7)                  1.221          calculate D2E/DX2 analytically  !
 ! R9    R(6,8)                  1.3534         calculate D2E/DX2 analytically  !
 ! R10   R(6,27)                 2.3122         calculate D2E/DX2 analytically  !
 ! R11   R(7,19)                 1.6502         calculate D2E/DX2 analytically  !
 ! R12   R(7,27)                 1.7007         calculate D2E/DX2 analytically  !
 ! R13   R(8,9)                  0.9655         calculate D2E/DX2 analytically  !
 ! R14   R(10,12)                1.0467         calculate D2E/DX2 analytically  !
 ! R15   R(10,13)                1.0461         calculate D2E/DX2 analytically  !
 ! R16   R(10,27)                2.1331         calculate D2E/DX2 analytically  !
 ! R17   R(13,27)                1.3418         calculate D2E/DX2 analytically  !
 ! R18   R(14,16)                1.1108         calculate D2E/DX2 analytically  !
 ! R19   R(15,17)                1.0462         calculate D2E/DX2 analytically  !
 ! R20   R(16,18)                1.1113         calculate D2E/DX2 analytically  !
 ! R21   R(16,20)                1.5326         calculate D2E/DX2 analytically  !
 ! R22   R(16,21)                1.1101         calculate D2E/DX2 analytically  !
 ! R23   R(17,20)                1.4654         calculate D2E/DX2 analytically  !
 ! R24   R(17,22)                1.0464         calculate D2E/DX2 analytically  !
 ! R25   R(19,23)                1.2217         calculate D2E/DX2 analytically  !
 ! R26   R(19,27)                1.5878         calculate D2E/DX2 analytically  !
 ! R27   R(20,23)                1.5161         calculate D2E/DX2 analytically  !
 ! R28   R(20,25)                1.1131         calculate D2E/DX2 analytically  !
 ! R29   R(22,27)                1.7848         calculate D2E/DX2 analytically  !
 ! R30   R(23,24)                1.3506         calculate D2E/DX2 analytically  !
 ! R31   R(24,26)                0.9671         calculate D2E/DX2 analytically  !
 ! R32   R(27,28)                1.5808         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,3)              109.6893         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,4)              110.3726         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,5)              110.872          calculate D2E/DX2 analytically  !
 ! A4    A(3,1,4)              108.0099         calculate D2E/DX2 analytically  !
 ! A5    A(3,1,5)              108.3201         calculate D2E/DX2 analytically  !
 ! A6    A(4,1,5)              109.5063         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,6)              113.8865         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,10)             109.1101         calculate D2E/DX2 analytically  !
 ! A9    A(1,2,11)             107.0553         calculate D2E/DX2 analytically  !
 ! A10   A(6,2,10)             110.3368         calculate D2E/DX2 analytically  !
 ! A11   A(6,2,11)             107.7377         calculate D2E/DX2 analytically  !
 ! A12   A(10,2,11)            108.5332         calculate D2E/DX2 analytically  !
 ! A13   A(2,6,7)              118.6267         calculate D2E/DX2 analytically  !
 ! A14   A(2,6,8)              123.0333         calculate D2E/DX2 analytically  !
 ! A15   A(2,6,27)              75.796          calculate D2E/DX2 analytically  !
 ! A16   A(7,6,8)              118.339          calculate D2E/DX2 analytically  !
 ! A17   A(8,6,27)             156.177          calculate D2E/DX2 analytically  !
 ! A18   A(6,7,19)             159.5383         calculate D2E/DX2 analytically  !
 ! A19   A(6,8,9)              124.023          calculate D2E/DX2 analytically  !
 ! A20   A(2,10,12)            110.0412         calculate D2E/DX2 analytically  !
 ! A21   A(2,10,13)            109.9512         calculate D2E/DX2 analytically  !
 ! A22   A(2,10,27)             83.0356         calculate D2E/DX2 analytically  !
 ! A23   A(12,10,13)           108.7367         calculate D2E/DX2 analytically  !
 ! A24   A(12,10,27)           106.5173         calculate D2E/DX2 analytically  !
 ! A25   A(14,16,18)           108.6994         calculate D2E/DX2 analytically  !
 ! A26   A(14,16,20)           110.0654         calculate D2E/DX2 analytically  !
 ! A27   A(14,16,21)           107.8051         calculate D2E/DX2 analytically  !
 ! A28   A(18,16,20)           110.3702         calculate D2E/DX2 analytically  !
 ! A29   A(18,16,21)           108.8987         calculate D2E/DX2 analytically  !
 ! A30   A(20,16,21)           110.9318         calculate D2E/DX2 analytically  !
 ! A31   A(15,17,20)           109.2998         calculate D2E/DX2 analytically  !
 ! A32   A(15,17,22)           106.8892         calculate D2E/DX2 analytically  !
 ! A33   A(20,17,22)           109.1509         calculate D2E/DX2 analytically  !
 ! A34   A(23,19,27)           119.5587         calculate D2E/DX2 analytically  !
 ! A35   A(16,20,17)           109.5026         calculate D2E/DX2 analytically  !
 ! A36   A(16,20,23)           110.1826         calculate D2E/DX2 analytically  !
 ! A37   A(16,20,25)           108.9598         calculate D2E/DX2 analytically  !
 ! A38   A(17,20,23)           110.8659         calculate D2E/DX2 analytically  !
 ! A39   A(17,20,25)           108.8922         calculate D2E/DX2 analytically  !
 ! A40   A(23,20,25)           108.3964         calculate D2E/DX2 analytically  !
 ! A41   A(17,22,27)           102.7239         calculate D2E/DX2 analytically  !
 ! A42   A(19,23,20)           120.5366         calculate D2E/DX2 analytically  !
 ! A43   A(19,23,24)           118.8626         calculate D2E/DX2 analytically  !
 ! A44   A(20,23,24)           120.5977         calculate D2E/DX2 analytically  !
 ! A45   A(23,24,26)           121.9965         calculate D2E/DX2 analytically  !
 ! A46   A(6,27,10)             66.7967         calculate D2E/DX2 analytically  !
 ! A47   A(6,27,13)             90.1295         calculate D2E/DX2 analytically  !
 ! A48   A(6,27,19)             90.9537         calculate D2E/DX2 analytically  !
 ! A49   A(6,27,22)            163.1651         calculate D2E/DX2 analytically  !
 ! A50   A(6,27,28)             99.3674         calculate D2E/DX2 analytically  !
 ! A51   A(7,27,10)             97.4249         calculate D2E/DX2 analytically  !
 ! A52   A(7,27,13)            120.6481         calculate D2E/DX2 analytically  !
 ! A53   A(7,27,22)            161.7858         calculate D2E/DX2 analytically  !
 ! A54   A(7,27,28)             99.5941         calculate D2E/DX2 analytically  !
 ! A55   A(10,27,19)           157.3578         calculate D2E/DX2 analytically  !
 ! A56   A(10,27,22)            99.6904         calculate D2E/DX2 analytically  !
 ! A57   A(10,27,28)            98.3776         calculate D2E/DX2 analytically  !
 ! A58   A(13,27,22)            76.8228         calculate D2E/DX2 analytically  !
 ! A59   A(13,27,28)            95.4961         calculate D2E/DX2 analytically  !
 ! A60   A(19,27,22)           102.9497         calculate D2E/DX2 analytically  !
 ! A61   A(19,27,28)            89.02           calculate D2E/DX2 analytically  !
 ! A62   A(22,27,28)            71.8102         calculate D2E/DX2 analytically  !
 ! A63   L(7,19,23,22,-1)      182.649          calculate D2E/DX2 analytically  !
 ! A64   L(13,27,19,6,-1)      181.0832         calculate D2E/DX2 analytically  !
 ! A65   L(7,19,23,22,-2)      170.933          calculate D2E/DX2 analytically  !
 ! A66   L(13,27,19,6,-2)      175.244          calculate D2E/DX2 analytically  !
 ! D1    D(3,1,2,6)            178.2635         calculate D2E/DX2 analytically  !
 ! D2    D(3,1,2,10)           -57.9775         calculate D2E/DX2 analytically  !
 ! D3    D(3,1,2,11)            59.2911         calculate D2E/DX2 analytically  !
 ! D4    D(4,1,2,6)             59.3703         calculate D2E/DX2 analytically  !
 ! D5    D(4,1,2,10)          -176.8706         calculate D2E/DX2 analytically  !
 ! D6    D(4,1,2,11)           -59.602          calculate D2E/DX2 analytically  !
 ! D7    D(5,1,2,6)            -62.1501         calculate D2E/DX2 analytically  !
 ! D8    D(5,1,2,10)            61.6089         calculate D2E/DX2 analytically  !
 ! D9    D(5,1,2,11)           178.8775         calculate D2E/DX2 analytically  !
 ! D10   D(1,2,6,7)           -177.4806         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,6,8)              2.1392         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,6,27)           166.0873         calculate D2E/DX2 analytically  !
 ! D13   D(10,2,6,7)            59.4267         calculate D2E/DX2 analytically  !
 ! D14   D(10,2,6,8)          -120.9535         calculate D2E/DX2 analytically  !
 ! D15   D(10,2,6,27)           42.9946         calculate D2E/DX2 analytically  !
 ! D16   D(11,2,6,7)           -58.8975         calculate D2E/DX2 analytically  !
 ! D17   D(11,2,6,8)           120.7223         calculate D2E/DX2 analytically  !
 ! D18   D(11,2,6,27)          -75.3296         calculate D2E/DX2 analytically  !
 ! D19   D(1,2,10,12)          -66.9588         calculate D2E/DX2 analytically  !
 ! D20   D(1,2,10,13)          173.294          calculate D2E/DX2 analytically  !
 ! D21   D(1,2,10,27)         -172.0478         calculate D2E/DX2 analytically  !
 ! D22   D(6,2,10,12)           58.876          calculate D2E/DX2 analytically  !
 ! D23   D(6,2,10,13)          -60.8712         calculate D2E/DX2 analytically  !
 ! D24   D(6,2,10,27)          -46.213          calculate D2E/DX2 analytically  !
 ! D25   D(11,2,10,12)         176.7118         calculate D2E/DX2 analytically  !
 ! D26   D(11,2,10,13)          56.9645         calculate D2E/DX2 analytically  !
 ! D27   D(11,2,10,27)          71.6228         calculate D2E/DX2 analytically  !
 ! D28   D(2,6,7,19)           -11.7714         calculate D2E/DX2 analytically  !
 ! D29   D(8,6,7,19)           168.5908         calculate D2E/DX2 analytically  !
 ! D30   D(2,6,8,9)              0.3467         calculate D2E/DX2 analytically  !
 ! D31   D(7,6,8,9)            179.9675         calculate D2E/DX2 analytically  !
 ! D32   D(27,6,8,9)          -138.0748         calculate D2E/DX2 analytically  !
 ! D33   D(2,6,27,10)          -28.5219         calculate D2E/DX2 analytically  !
 ! D34   D(2,6,27,13)          -28.9535         calculate D2E/DX2 analytically  !
 ! D35   D(2,6,27,19)          155.8026         calculate D2E/DX2 analytically  !
 ! D36   D(2,6,27,22)            9.8169         calculate D2E/DX2 analytically  !
 ! D37   D(2,6,27,28)           66.6386         calculate D2E/DX2 analytically  !
 ! D38   D(8,6,27,10)          116.4543         calculate D2E/DX2 analytically  !
 ! D39   D(8,6,27,13)          116.0228         calculate D2E/DX2 analytically  !
 ! D40   D(8,6,27,19)          -59.2212         calculate D2E/DX2 analytically  !
 ! D41   D(8,6,27,22)          154.7931         calculate D2E/DX2 analytically  !
 ! D42   D(8,6,27,28)         -148.3852         calculate D2E/DX2 analytically  !
 ! D43   D(6,7,23,20)          -39.128          calculate D2E/DX2 analytically  !
 ! D44   D(6,7,23,24)          135.5431         calculate D2E/DX2 analytically  !
 ! D45   D(2,10,27,6)           29.0044         calculate D2E/DX2 analytically  !
 ! D46   D(2,10,27,7)           33.2498         calculate D2E/DX2 analytically  !
 ! D47   D(2,10,27,19)          40.2983         calculate D2E/DX2 analytically  !
 ! D48   D(2,10,27,22)        -140.4947         calculate D2E/DX2 analytically  !
 ! D49   D(2,10,27,28)         -67.6494         calculate D2E/DX2 analytically  !
 ! D50   D(12,10,27,6)         -79.8933         calculate D2E/DX2 analytically  !
 ! D51   D(12,10,27,7)         -75.6479         calculate D2E/DX2 analytically  !
 ! D52   D(12,10,27,19)        -68.5994         calculate D2E/DX2 analytically  !
 ! D53   D(12,10,27,22)        110.6076         calculate D2E/DX2 analytically  !
 ! D54   D(12,10,27,28)       -176.5471         calculate D2E/DX2 analytically  !
 ! D55   D(14,16,20,17)         58.9306         calculate D2E/DX2 analytically  !
 ! D56   D(14,16,20,23)       -178.8768         calculate D2E/DX2 analytically  !
 ! D57   D(14,16,20,25)        -60.0735         calculate D2E/DX2 analytically  !
 ! D58   D(18,16,20,17)        -61.0504         calculate D2E/DX2 analytically  !
 ! D59   D(18,16,20,23)         61.1422         calculate D2E/DX2 analytically  !
 ! D60   D(18,16,20,25)        179.9454         calculate D2E/DX2 analytically  !
 ! D61   D(21,16,20,17)        178.1565         calculate D2E/DX2 analytically  !
 ! D62   D(21,16,20,23)        -59.6508         calculate D2E/DX2 analytically  !
 ! D63   D(21,16,20,25)         59.1524         calculate D2E/DX2 analytically  !
 ! D64   D(15,17,20,16)        -59.9415         calculate D2E/DX2 analytically  !
 ! D65   D(15,17,20,23)        178.2754         calculate D2E/DX2 analytically  !
 ! D66   D(15,17,20,25)         59.1044         calculate D2E/DX2 analytically  !
 ! D67   D(22,17,20,16)       -176.5228         calculate D2E/DX2 analytically  !
 ! D68   D(22,17,20,23)         61.6942         calculate D2E/DX2 analytically  !
 ! D69   D(22,17,20,25)        -57.4769         calculate D2E/DX2 analytically  !
 ! D70   D(15,17,22,27)        159.4322         calculate D2E/DX2 analytically  !
 ! D71   D(20,17,22,27)        -82.4631         calculate D2E/DX2 analytically  !
 ! D72   D(27,19,23,20)        -23.3039         calculate D2E/DX2 analytically  !
 ! D73   D(27,19,23,24)        156.0584         calculate D2E/DX2 analytically  !
 ! D74   D(23,19,27,6)        -167.7597         calculate D2E/DX2 analytically  !
 ! D75   D(23,19,27,10)       -178.131          calculate D2E/DX2 analytically  !
 ! D76   D(23,19,27,22)          2.6712         calculate D2E/DX2 analytically  !
 ! D77   D(23,19,27,28)        -68.4061         calculate D2E/DX2 analytically  !
 ! D78   D(16,20,23,19)       -118.9409         calculate D2E/DX2 analytically  !
 ! D79   D(16,20,23,24)         61.7079         calculate D2E/DX2 analytically  !
 ! D80   D(17,20,23,19)          2.443          calculate D2E/DX2 analytically  !
 ! D81   D(17,20,23,24)       -176.9082         calculate D2E/DX2 analytically  !
 ! D82   D(25,20,23,19)        121.9119         calculate D2E/DX2 analytically  !
 ! D83   D(25,20,23,24)        -57.4393         calculate D2E/DX2 analytically  !
 ! D84   D(17,22,27,6)        -161.6833         calculate D2E/DX2 analytically  !
 ! D85   D(17,22,27,7)          73.8771         calculate D2E/DX2 analytically  !
 ! D86   D(17,22,27,10)       -126.3461         calculate D2E/DX2 analytically  !
 ! D87   D(17,22,27,13)       -121.6575         calculate D2E/DX2 analytically  !
 ! D88   D(17,22,27,19)         53.3406         calculate D2E/DX2 analytically  !
 ! D89   D(17,22,27,28)        137.9452         calculate D2E/DX2 analytically  !
 ! D90   D(19,23,24,26)       -178.2863         calculate D2E/DX2 analytically  !
 ! D91   D(20,23,24,26)          1.0756         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    168 maximum allowed number of steps=    168.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:20:55 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.344660    5.117400    0.109350
      2          6           0       -9.140370    4.224200   -0.207030
      3          1           0      -11.282550    4.530530    0.009010
      4          1           0      -10.393540    5.967670   -0.603980
      5          1           0      -10.286180    5.507500    1.148200
      6          6           0       -7.802250    4.946670   -0.138690
      7          8           0       -6.788300    4.327900   -0.421090
      8          8           0       -7.683530    6.247910    0.214010
      9          1           0       -8.429060    6.813240    0.452170
     10          7           0       -9.144860    3.074700    0.699630
     11          1           0       -9.273010    3.854230   -1.247710
     12          1           0       -8.965550    3.391250    1.681060
     13          1           0       -8.396210    2.398590    0.422540
     14          1           0       -4.179030   -0.860470    0.233920
     15          1           0       -6.569450   -0.377550    0.446270
     16          6           0       -4.034780    0.195560   -0.078870
     17          7           0       -6.432650    0.623050    0.173010
     18          1           0       -3.796210    0.803990    0.820010
     19          8           0       -5.802250    3.050500   -0.766300
     20          6           0       -5.304640    0.721200   -0.757220
     21          1           0       -3.170670    0.228390   -0.774980
     22          1           0       -7.307120    0.927330   -0.314510
     23          6           0       -5.101130    2.153730   -1.209960
     24          8           0       -4.150880    2.458690   -2.119920
     25          1           0       -5.520920    0.097040   -1.653070
     26          1           0       -3.587220    1.781600   -2.518750
     27         29           0       -7.235590    2.705350   -0.176830
     28         17           0       -7.719010    2.342550   -1.637560
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.532389   0.000000
     3  H    1.110911   2.174729   0.000000
     4  H    1.110940   2.183505   1.797628   0.000000
     5  H    1.111219   2.190066   1.801382   1.814777   0.000000
     6  C    2.560180   1.522235   3.508201   2.823778   2.853160
     7  O    3.681355   2.364066   4.519328   3.964852   4.011146
     8  O    2.893202   2.528846   3.993039   2.844608   2.862640
     9  H    2.581264   2.764712   3.680973   2.385293   2.374512
    10  N    2.441429   1.464036   2.676960   3.409967   2.724398
    11  H    2.141412   1.112423   2.464747   2.477217   3.082239
    12  H    2.711422   2.071051   3.076069   3.728070   2.550788
    13  H    3.359535   2.069537   3.612082   4.216800   3.709972
    14  H    8.588681   7.117809   8.920396   9.270691   8.870413
    15  H    6.675343   5.311547   6.818633   7.482547   6.995756
    16  C    8.004656   6.504876   8.445701   8.603884   8.294722
    17  N    5.958780   4.521555   6.230315   6.697561   6.297503
    18  H    7.873547   6.427495   8.401792   8.498006   8.021872
    19  O    5.066787   3.582373   5.729335   5.442074   5.459651
    20  C    6.743836   5.223652   7.129762   7.310666   7.166243
    21  H    8.726431   7.205996   9.215511   9.227049   9.066317
    22  H    5.192590   3.773819   5.375105   5.917331   5.656172
    23  C    6.165916   4.648459   6.733871   6.551561   6.610101
    24  O    7.099387   5.627716   7.725644   7.319960   7.590636
    25  H    7.181825   5.676698   7.457528   7.701124   7.734849
    26  H    7.981069   6.492135   8.553613   8.216783   8.497348
    27  Cu   3.945402   2.436392   4.443389   4.560465   4.349005
    28  Cl   4.200658   2.758131   4.494137   4.622001   4.936368
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220951   0.000000
     8  O    1.353409   2.211612   0.000000
     9  H    2.055746   3.103481   0.965470   0.000000
    10  N    2.451460   2.894805   3.527120   3.814484   0.000000
    11  H    2.141608   2.661099   3.223783   3.515336   2.101481
    12  H    2.661595   3.168085   3.457791   3.675324   1.046690
    13  H    2.675907   2.649401   3.920289   4.414872   1.046126
    14  H    6.854884   5.844357   7.925338   8.774749   6.353103
    15  H    5.496298   4.789725   6.722488   7.427358   4.314506
    16  C    6.063865   4.977471   7.073196   7.961494   5.916792
    17  N    4.546059   3.768999   5.762415   6.510149   3.693778
    18  H    5.842025   4.786530   6.716752   7.596689   5.811942
    19  O    2.826545   1.650217   3.837141   4.747948   3.650011
    20  C    4.947245   3.914398   6.094828   6.952523   4.733779
    21  H    6.642181   5.478911   7.588058   8.515680   6.779889
    22  H    4.053537   3.441571   5.359999   6.040735   3.002826
    23  C    4.030407   2.862844   5.045670   5.962284   4.565794
    24  O    4.842295   3.651843   5.681992   6.624242   5.767943
    25  H    5.569266   4.585216   6.782040   7.615554   5.247342
    26  H    5.783496   4.596818   6.647981   7.588622   6.551140
    27  Cu   2.312158   1.700706   3.592094   4.323745   2.133053
    28  Cl   3.005825   2.507516   4.322199   4.985801   2.833999
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.981036   0.000000
    13  H    2.382730   1.700998   0.000000
    14  H    7.097341   6.563696   5.333072   0.000000
    15  H    5.299695   4.633557   3.323337   2.447940   0.000000
    16  C    6.495468   6.133700   4.911906   1.110786   2.651184
    17  N    4.530631   4.043851   2.659018   2.698767   1.046224
    18  H    6.601119   5.844433   4.884745   1.805680   3.037528
    19  O    3.594984   4.013994   2.926936   4.350973   3.716241
    20  C    5.079805   5.145545   3.709889   2.179687   2.062858
    21  H    7.113982   7.043895   5.783605   1.794515   3.662010
    22  H    3.647236   3.578211   1.973313   3.644441   1.680968
    23  C    4.505298   4.982288   3.685453   3.467053   3.362505
    24  O    5.380009   6.204689   4.948792   4.069174   4.525381
    25  H    5.325314   5.816676   4.227598   2.505639   2.394134
    26  H    6.183813   7.011121   5.670824   3.861083   4.727258
    27  Cu   2.572506   2.629634   1.341784   4.714483   3.215007
    28  Cl   2.202743   3.696873   2.169275   5.127693   3.614247
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.448667   0.000000
    18  H    1.111345   2.720692   0.000000
    19  O    3.427418   2.678100   3.404025   0.000000
    20  C    1.532645   1.465390   2.184003   2.381877   0.000000
    21  H    1.110105   3.419789   1.807376   3.858704   2.190207
    22  H    3.361432   1.046403   3.691726   2.641325   2.061167
    23  C    2.500179   2.455307   2.765030   1.221720   1.516091
    24  O    3.049774   3.719352   3.392199   2.215750   2.491382
    25  H    2.167123   2.107725   3.096858   3.096520   1.113059
    26  H    2.944291   4.084640   3.485214   3.096376   2.678986
    27  Cu   4.068639   2.258998   4.054404   1.587787   2.828829
    28  Cl   4.540114   2.808837   4.878030   2.221319   3.038578
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.220281   0.000000
    23  C    2.760945   2.678111   0.000000
    24  O    2.782789   3.945430   1.350557   0.000000
    25  H    2.512363   2.381519   2.145354   2.769901   0.000000
    26  H    2.372069   4.407506   2.035518   0.967072   2.706721
    27  Cu   4.797571   1.784777   2.434658   3.654022   3.452920
    28  Cl   5.089314   1.980647   2.659284   3.602459   3.142317
                   26         27         28
    26  H    0.000000
    27  Cu   4.432664   0.000000
    28  Cl   4.261789   1.580839   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.991516   -0.558824    0.220416
      2          6           0        2.468293   -0.394048    0.249719
      3          1           0        4.270340   -1.540280    0.659875
      4          1           0        4.478352    0.237853    0.822483
      5          1           0        4.373751   -0.521784   -0.822336
      6          6           0        1.982247    0.941949   -0.294401
      7          8           0        0.785757    1.183733   -0.268438
      8          8           0        2.816428    1.880081   -0.800137
      9          1           0        3.774374    1.775533   -0.859653
     10          7           0        1.852448   -1.498385   -0.488236
     11          1           0        2.153287   -0.461145    1.314498
     12          1           0        2.088434   -1.425816   -1.505392
     13          1           0        0.812407   -1.463132   -0.381221
     14          1           0       -4.462161   -1.237659   -1.136040
     15          1           0       -2.362125   -2.404355   -0.665844
     16          6           0       -3.915717   -0.281171   -0.993295
     17          7           0       -1.840766   -1.504394   -0.552529
     18          1           0       -3.542233    0.066571   -1.980550
     19          8           0       -0.838001    0.938386   -0.105863
     20          6           0       -2.747538   -0.482863   -0.021864
     21          1           0       -4.635861    0.465461   -0.597990
     22          1           0       -1.077903   -1.680341    0.141764
     23          6           0       -2.016528    0.827304    0.196352
     24          8           0       -2.652869    1.887307    0.739921
     25          1           0       -3.147265   -0.829421    0.957430
     26          1           0       -3.577919    1.842129    1.018256
     27         29           0        0.073219   -0.358796   -0.195678
     28         17           0       -0.047927   -0.519365    1.372312
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2349899      0.3939607      0.3506764
 Leave Link  202 at Mon Jul 26 15:20:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1778.9866205352 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2002
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     137
 GePol: Fraction of low-weight points (<1% of avg)   =       6.84%
 GePol: Cavity surface area                          =    266.697 Ang**2
 GePol: Cavity volume                                =    280.584 Ang**3
 Leave Link  301 at Mon Jul 26 15:20:55 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.73D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  7.34D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:20:55 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:20:55 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.43664501441    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Jul 26 15:20:57 2021, MaxMem=  4294967296 cpu:        31.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12024012.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for    783.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.20D-15 for   1784    490.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   1984.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.67D-09 for   1519   1430.
 Iteration    2 A*A^-1 deviation from unit magnitude is 6.44D-15 for    182.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.23D-15 for   1601    198.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    795.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.59D-16 for   1602    192.
 E= -2744.07120517133    
 DIIS: error= 7.59D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2744.07120517133     IErMin= 1 ErrMin= 7.59D-02
 ErrMax= 7.59D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D+01 BMatP= 2.51D+01
 IDIUse=3 WtCom= 2.41D-01 WtEn= 7.59D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.643 Goal=   None    Shift=    0.000
 Gap=     0.500 Goal=   None    Shift=    0.000
 GapD=    0.500 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=9.97D-02 MaxDP=1.92D+01              OVMax= 8.38D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.98D-02    CP:  1.04D+00
 E= -2745.03133957592     Delta-E=       -0.960134404599 Rises=F Damp=T
 DIIS: error= 4.02D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2745.03133957592     IErMin= 2 ErrMin= 4.02D-02
 ErrMax= 4.02D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D+00 BMatP= 2.51D+01
 IDIUse=3 WtCom= 5.98D-01 WtEn= 4.02D-01
 Coeff-Com:  0.244D+00 0.756D+00
 Coeff-En:   0.338D+00 0.662D+00
 Coeff:      0.282D+00 0.718D+00
 Gap=     0.372 Goal=   None    Shift=    0.000
 Gap=     0.019 Goal=   None    Shift=    0.000
 RMSDP=4.87D-02 MaxDP=9.57D+00 DE=-9.60D-01 OVMax= 7.14D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.49D-02    CP:  7.10D-01  1.60D-01
 E= -2746.60580097097     Delta-E=       -1.574461395041 Rises=F Damp=F
 DIIS: error= 2.51D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.60580097097     IErMin= 3 ErrMin= 2.51D-02
 ErrMax= 2.51D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D+00 BMatP= 4.10D+00
 IDIUse=3 WtCom= 7.49D-01 WtEn= 2.51D-01
 Coeff-Com:  0.196D+00 0.376D-01 0.766D+00
 Coeff-En:   0.579D-01 0.000D+00 0.942D+00
 Coeff:      0.162D+00 0.281D-01 0.810D+00
 Gap=     0.268 Goal=   None    Shift=    0.000
 Gap=     0.196 Goal=   None    Shift=    0.000
 RMSDP=1.05D-02 MaxDP=1.31D+00 DE=-1.57D+00 OVMax= 1.07D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.00D-03    CP:  7.97D-01  7.21D-02  9.44D-01
 E= -2746.75619467425     Delta-E=       -0.150393703285 Rises=F Damp=F
 DIIS: error= 8.95D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.75619467425     IErMin= 4 ErrMin= 8.95D-03
 ErrMax= 8.95D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-01 BMatP= 1.98D+00
 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.95D-02
 Coeff-Com:  0.394D-01-0.917D-01 0.466D+00 0.586D+00
 Coeff-En:   0.000D+00 0.000D+00 0.247D+00 0.753D+00
 Coeff:      0.359D-01-0.835D-01 0.447D+00 0.601D+00
 Gap=     0.291 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=4.09D-03 MaxDP=5.59D-01 DE=-1.50D-01 OVMax= 6.27D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.27D-03    CP:  7.51D-01  7.14D-02  9.97D-01  7.68D-01
 E= -2746.83357659456     Delta-E=       -0.077381920310 Rises=F Damp=F
 DIIS: error= 2.49D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.83357659456     IErMin= 5 ErrMin= 2.49D-03
 ErrMax= 2.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 5.31D-01
 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.49D-02
 Coeff-Com: -0.407D-02 0.939D-03 0.111D+00 0.222D+00 0.670D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.397D-02 0.915D-03 0.108D+00 0.217D+00 0.678D+00
 Gap=     0.278 Goal=   None    Shift=    0.000
 Gap=     0.215 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=1.35D-01 DE=-7.74D-02 OVMax= 4.35D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.36D-04    CP:  7.43D-01  7.58D-02  9.91D-01  7.24D-01  8.63D-01
 E= -2746.83992403632     Delta-E=       -0.006347441757 Rises=F Damp=F
 DIIS: error= 9.20D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2746.83992403632     IErMin= 6 ErrMin= 9.20D-04
 ErrMax= 9.20D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.03D-03 BMatP= 3.26D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.20D-03
 Coeff-Com: -0.786D-02 0.139D-01 0.361D-02 0.304D-01 0.343D+00 0.617D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.779D-02 0.137D-01 0.358D-02 0.301D-01 0.340D+00 0.620D+00
 Gap=     0.283 Goal=   None    Shift=    0.000
 Gap=     0.221 Goal=   None    Shift=    0.000
 RMSDP=4.47D-04 MaxDP=4.64D-02 DE=-6.35D-03 OVMax= 2.68D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.12D-04    CP:  7.41D-01  7.75D-02  9.90D-01  7.19D-01  9.04D-01
                    CP:  1.02D+00
 E= -2746.84203285430     Delta-E=       -0.002108817986 Rises=F Damp=F
 DIIS: error= 4.81D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2746.84203285430     IErMin= 7 ErrMin= 4.81D-04
 ErrMax= 4.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-04 BMatP= 6.03D-03
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.81D-03
 Coeff-Com: -0.162D-02 0.712D-02-0.238D-01-0.439D-01-0.377D-01 0.754D-01
 Coeff-Com:  0.102D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.161D-02 0.708D-02-0.237D-01-0.437D-01-0.375D-01 0.750D-01
 Coeff:      0.102D+01
 Gap=     0.288 Goal=   None    Shift=    0.000
 Gap=     0.228 Goal=   None    Shift=    0.000
 RMSDP=4.67D-04 MaxDP=4.97D-02 DE=-2.11D-03 OVMax= 4.36D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.19D-04    CP:  7.38D-01  7.96D-02  9.90D-01  7.03D-01  9.41D-01
                    CP:  1.24D+00  1.61D+00
 E= -2746.84336901749     Delta-E=       -0.001336163185 Rises=F Damp=F
 DIIS: error= 4.07D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.84336901749     IErMin= 8 ErrMin= 4.07D-04
 ErrMax= 4.07D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-04 BMatP= 8.46D-04
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.07D-03
 Coeff-Com:  0.172D-02-0.286D-02-0.854D-02-0.183D-01-0.694D-01-0.167D+00
 Coeff-Com:  0.348D+00 0.917D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.171D-02-0.285D-02-0.851D-02-0.183D-01-0.691D-01-0.167D+00
 Coeff:      0.347D+00 0.917D+00
 Gap=     0.289 Goal=   None    Shift=    0.000
 Gap=     0.233 Goal=   None    Shift=    0.000
 RMSDP=2.92D-04 MaxDP=2.24D-02 DE=-1.34D-03 OVMax= 3.65D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.52D-04    CP:  7.37D-01  7.89D-02  9.90D-01  7.00D-01  9.72D-01
                    CP:  1.34D+00  2.04D+00  1.47D+00
 E= -2746.84423756430     Delta-E=       -0.000868546818 Rises=F Damp=F
 DIIS: error= 3.31D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.84423756430     IErMin= 9 ErrMin= 3.31D-04
 ErrMax= 3.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 5.44D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.31D-03
 Coeff-Com:  0.458D-03-0.116D-02 0.131D-01 0.240D-01 0.652D-01 0.246D-01
 Coeff-Com: -0.452D+00-0.338D+00 0.166D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.457D-03-0.115D-02 0.131D-01 0.240D-01 0.650D-01 0.245D-01
 Coeff:     -0.450D+00-0.337D+00 0.166D+01
 Gap=     0.291 Goal=   None    Shift=    0.000
 Gap=     0.235 Goal=   None    Shift=    0.000
 RMSDP=3.74D-04 MaxDP=2.64D-02 DE=-8.69D-04 OVMax= 5.19D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  7.35D-01  7.89D-02  9.89D-01  6.93D-01  9.90D-01
                    CP:  1.40D+00  2.52D+00  2.34D+00  2.23D+00
 E= -2746.84518116327     Delta-E=       -0.000943598963 Rises=F Damp=F
 DIIS: error= 2.47D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.84518116327     IErMin=10 ErrMin= 2.47D-04
 ErrMax= 2.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 2.50D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.47D-03
 Coeff-Com: -0.281D-03-0.447D-03 0.109D-01 0.194D-01 0.657D-01 0.737D-01
 Coeff-Com: -0.249D+00-0.601D+00 0.390D+00 0.129D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.280D-03-0.446D-03 0.109D-01 0.193D-01 0.655D-01 0.735D-01
 Coeff:     -0.248D+00-0.600D+00 0.389D+00 0.129D+01
 Gap=     0.294 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=3.48D-04 MaxDP=2.25D-02 DE=-9.44D-04 OVMax= 5.07D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-04    CP:  7.34D-01  7.87D-02  9.88D-01  6.91D-01  1.01D+00
                    CP:  1.44D+00  2.95D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2746.84589665458     Delta-E=       -0.000715491308 Rises=F Damp=F
 DIIS: error= 1.71D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.84589665458     IErMin=11 ErrMin= 1.71D-04
 ErrMax= 1.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 1.79D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.71D-03
 Coeff-Com: -0.653D-04-0.129D-02-0.160D-02-0.462D-02-0.157D-04 0.867D-02
 Coeff-Com:  0.294D+00-0.838D-01-0.131D+01 0.697D+00 0.140D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.652D-04-0.129D-02-0.160D-02-0.461D-02-0.157D-04 0.866D-02
 Coeff:      0.294D+00-0.837D-01-0.131D+01 0.696D+00 0.140D+01
 Gap=     0.296 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=4.65D-04 MaxDP=2.98D-02 DE=-7.15D-04 OVMax= 6.55D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.89D-04    CP:  7.33D-01  7.80D-02  9.86D-01  6.89D-01  1.03D+00
                    CP:  1.47D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2746.84652887074     Delta-E=       -0.000632216166 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.84652887074     IErMin=12 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-05 BMatP= 1.25D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com:  0.920D-04-0.877D-03-0.277D-02-0.679D-02-0.113D-01-0.163D-01
 Coeff-Com:  0.199D+00 0.226D+00-0.507D+00-0.365D+00 0.255D+00 0.123D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.919D-04-0.876D-03-0.276D-02-0.679D-02-0.113D-01-0.163D-01
 Coeff:      0.199D+00 0.226D+00-0.506D+00-0.365D+00 0.255D+00 0.123D+01
 Gap=     0.297 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=2.42D-04 MaxDP=1.53D-02 DE=-6.32D-04 OVMax= 3.44D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.45D-04    CP:  7.33D-01  7.74D-02  9.85D-01  6.91D-01  1.04D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.65D+00
 E= -2746.84672597690     Delta-E=       -0.000197106154 Rises=F Damp=F
 DIIS: error= 6.14D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.84672597690     IErMin=13 ErrMin= 6.14D-05
 ErrMax= 6.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 4.35D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.794D-04-0.805D-04-0.420D-04 0.743D-04 0.226D-02-0.707D-02
 Coeff-Com: -0.277D-01 0.485D-01 0.258D+00-0.314D+00-0.399D+00 0.217D+00
 Coeff-Com:  0.122D+01
 Coeff:      0.794D-04-0.805D-04-0.420D-04 0.743D-04 0.226D-02-0.707D-02
 Coeff:     -0.277D-01 0.485D-01 0.258D+00-0.314D+00-0.399D+00 0.217D+00
 Coeff:      0.122D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=2.05D-04 MaxDP=1.19D-02 DE=-1.97D-04 OVMax= 2.90D-02

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.43D-05    CP:  7.32D-01  7.69D-02  9.84D-01  6.91D-01  1.05D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  1.80D+00
 E= -2746.84680826400     Delta-E=       -0.000082287101 Rises=F Damp=F
 DIIS: error= 3.32D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.84680826400     IErMin=14 ErrMin= 3.32D-05
 ErrMax= 3.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 1.66D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-04 0.135D-03 0.112D-02 0.267D-02 0.567D-02 0.424D-03
 Coeff-Com: -0.592D-01-0.648D-01 0.174D+00 0.725D-01-0.165D+00-0.372D+00
 Coeff-Com:  0.431D+00 0.972D+00
 Coeff:     -0.133D-04 0.135D-03 0.112D-02 0.267D-02 0.567D-02 0.424D-03
 Coeff:     -0.592D-01-0.648D-01 0.174D+00 0.725D-01-0.165D+00-0.372D+00
 Coeff:      0.431D+00 0.972D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.238 Goal=   None    Shift=    0.000
 RMSDP=8.35D-05 MaxDP=4.46D-03 DE=-8.23D-05 OVMax= 1.19D-02

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.54D-05    CP:  7.32D-01  7.67D-02  9.84D-01  6.92D-01  1.06D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.43D+00  2.11D+00  1.47D+00
 E= -2746.84682309520     Delta-E=       -0.000014831199 Rises=F Damp=F
 DIIS: error= 2.24D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.84682309520     IErMin=15 ErrMin= 2.24D-05
 ErrMax= 2.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-06 BMatP= 4.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-04-0.383D-04 0.312D-03 0.617D-03 0.327D-04 0.823D-03
 Coeff-Com:  0.357D-02-0.133D-01-0.769D-01 0.128D+00 0.794D-01-0.158D+00
 Coeff-Com: -0.222D+00 0.128D+00 0.113D+01
 Coeff:     -0.233D-04-0.383D-04 0.312D-03 0.617D-03 0.327D-04 0.823D-03
 Coeff:      0.357D-02-0.133D-01-0.769D-01 0.128D+00 0.794D-01-0.158D+00
 Coeff:     -0.222D+00 0.128D+00 0.113D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=3.50D-05 MaxDP=1.67D-03 DE=-1.48D-05 OVMax= 4.67D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.08D-06    CP:  7.32D-01  7.66D-02  9.84D-01  6.93D-01  1.06D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.52D+00  2.24D+00  1.66D+00  1.48D+00
 E= -2746.84682663230     Delta-E=       -0.000003537108 Rises=F Damp=F
 DIIS: error= 1.81D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.84682663230     IErMin=16 ErrMin= 1.81D-05
 ErrMax= 1.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-07 BMatP= 1.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-05-0.444D-04-0.248D-03-0.509D-03-0.121D-02 0.966D-03
 Coeff-Com:  0.210D-01 0.847D-02-0.886D-01 0.372D-01 0.863D-01 0.289D-01
 Coeff-Com: -0.216D+00-0.211D+00 0.475D+00 0.860D+00
 Coeff:     -0.358D-05-0.444D-04-0.248D-03-0.509D-03-0.121D-02 0.966D-03
 Coeff:      0.210D-01 0.847D-02-0.886D-01 0.372D-01 0.863D-01 0.289D-01
 Coeff:     -0.216D+00-0.211D+00 0.475D+00 0.860D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=9.13D-04 DE=-3.54D-06 OVMax= 2.15D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.76D-06    CP:  7.32D-01  7.66D-02  9.84D-01  6.93D-01  1.06D+00
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.55D+00  2.31D+00  1.80D+00  1.70D+00
                    CP:  1.35D+00
 E= -2746.84682769987     Delta-E=       -0.000001067566 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.84682769987     IErMin=17 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-07 BMatP= 6.05D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-04 0.855D-05-0.204D-03-0.330D-03 0.242D-03-0.111D-03
 Coeff-Com: -0.114D-02 0.427D-02 0.504D-01-0.802D-01-0.389D-01 0.107D+00
 Coeff-Com:  0.796D-01-0.853D-01-0.550D+00 0.666D-02 0.151D+01
 Coeff:      0.110D-04 0.855D-05-0.204D-03-0.330D-03 0.242D-03-0.111D-03
 Coeff:     -0.114D-02 0.427D-02 0.504D-01-0.802D-01-0.389D-01 0.107D+00
 Coeff:      0.796D-01-0.853D-01-0.550D+00 0.666D-02 0.151D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=1.31D-05 MaxDP=1.01D-03 DE=-1.07D-06 OVMax= 1.17D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  7.32D-01  7.66D-02  9.84D-01  6.93D-01  1.06D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00  2.35D+00  1.92D+00  1.97D+00
                    CP:  1.79D+00  1.76D+00
 E= -2746.84682828814     Delta-E=       -0.000000588269 Rises=F Damp=F
 DIIS: error= 4.98D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.84682828814     IErMin=18 ErrMin= 4.98D-06
 ErrMax= 4.98D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-08 BMatP= 2.09D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.611D-05 0.133D-04 0.400D-04 0.110D-03 0.628D-04-0.994D-03
 Coeff-Com: -0.559D-02-0.222D-03 0.330D-01-0.231D-01-0.290D-01 0.106D-01
 Coeff-Com:  0.672D-01 0.537D-01-0.186D+00-0.285D+00 0.180D+00 0.118D+01
 Coeff:      0.611D-05 0.133D-04 0.400D-04 0.110D-03 0.628D-04-0.994D-03
 Coeff:     -0.559D-02-0.222D-03 0.330D-01-0.231D-01-0.290D-01 0.106D-01
 Coeff:      0.672D-01 0.537D-01-0.186D+00-0.285D+00 0.180D+00 0.118D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=5.04D-06 MaxDP=4.57D-04 DE=-5.88D-07 OVMax= 4.25D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  7.32D-01  7.66D-02  9.84D-01  6.94D-01  1.06D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.56D+00  2.35D+00  1.95D+00  2.05D+00
                    CP:  2.00D+00  2.23D+00  1.29D+00
 E= -2746.84682840917     Delta-E=       -0.000000121029 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.84682840917     IErMin=19 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 4.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-05-0.207D-05 0.473D-04 0.102D-03-0.154D-03-0.402D-03
 Coeff-Com: -0.135D-02-0.565D-03-0.867D-03 0.994D-02-0.855D-03-0.189D-01
 Coeff-Com: -0.323D-03 0.332D-01 0.736D-01-0.921D-01-0.288D+00 0.319D+00
 Coeff-Com:  0.968D+00
 Coeff:      0.200D-05-0.207D-05 0.473D-04 0.102D-03-0.154D-03-0.402D-03
 Coeff:     -0.135D-02-0.565D-03-0.867D-03 0.994D-02-0.855D-03-0.189D-01
 Coeff:     -0.323D-03 0.332D-01 0.736D-01-0.921D-01-0.288D+00 0.319D+00
 Coeff:      0.968D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=2.09D-06 MaxDP=2.16D-04 DE=-1.21D-07 OVMax= 1.94D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.93D-07    CP:  7.32D-01  7.65D-02  9.84D-01  6.94D-01  1.06D+00
                    CP:  1.48D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00  2.35D+00  1.97D+00  2.08D+00
                    CP:  2.05D+00  2.38D+00  1.47D+00  1.35D+00
 E= -2746.84682842901     Delta-E=       -0.000000019846 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.84682842901     IErMin=20 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-09 BMatP= 1.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-06-0.127D-05 0.678D-05 0.333D-05-0.710D-04 0.206D-03
 Coeff-Com:  0.891D-03-0.160D-03-0.813D-02 0.919D-02 0.638D-02-0.872D-02
 Coeff-Com: -0.158D-01-0.231D-02 0.698D-01 0.383D-01-0.138D+00-0.184D+00
 Coeff-Com:  0.341D+00 0.891D+00
 Coeff:     -0.570D-06-0.127D-05 0.678D-05 0.333D-05-0.710D-04 0.206D-03
 Coeff:      0.891D-03-0.160D-03-0.813D-02 0.919D-02 0.638D-02-0.872D-02
 Coeff:     -0.158D-01-0.231D-02 0.698D-01 0.383D-01-0.138D+00-0.184D+00
 Coeff:      0.341D+00 0.891D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=9.53D-07 MaxDP=7.09D-05 DE=-1.98D-08 OVMax= 7.97D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.84682843281     Delta-E=       -0.000000003800 Rises=F Damp=F
 DIIS: error= 6.96D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.84682843281     IErMin=20 ErrMin= 6.96D-07
 ErrMax= 6.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 3.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-05-0.544D-05-0.143D-04 0.438D-04 0.153D-03 0.305D-03
 Coeff-Com: -0.274D-03-0.913D-03-0.179D-03 0.134D-02 0.102D-02-0.242D-02
 Coeff-Com: -0.492D-02-0.282D-02 0.247D-01 0.341D-01-0.112D+00-0.141D+00
 Coeff-Com:  0.202D+00 0.100D+01
 Coeff:     -0.277D-05-0.544D-05-0.143D-04 0.438D-04 0.153D-03 0.305D-03
 Coeff:     -0.274D-03-0.913D-03-0.179D-03 0.134D-02 0.102D-02-0.242D-02
 Coeff:     -0.492D-02-0.282D-02 0.247D-01 0.341D-01-0.112D+00-0.141D+00
 Coeff:      0.202D+00 0.100D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=4.90D-07 MaxDP=5.31D-05 DE=-3.80D-09 OVMax= 3.37D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.56D-07    CP:  1.00D+00
 E= -2746.84682843397     Delta-E=       -0.000000001155 Rises=F Damp=F
 DIIS: error= 3.95D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.84682843397     IErMin=20 ErrMin= 3.95D-07
 ErrMax= 3.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 8.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.353D-05-0.643D-05 0.276D-04-0.232D-04-0.743D-04-0.277D-04
 Coeff-Com:  0.168D-02-0.241D-02-0.110D-02 0.259D-02 0.344D-02-0.448D-03
 Coeff-Com: -0.209D-01-0.583D-02 0.496D-01 0.290D-01-0.138D+00-0.213D+00
 Coeff-Com:  0.237D+00 0.106D+01
 Coeff:     -0.353D-05-0.643D-05 0.276D-04-0.232D-04-0.743D-04-0.277D-04
 Coeff:      0.168D-02-0.241D-02-0.110D-02 0.259D-02 0.344D-02-0.448D-03
 Coeff:     -0.209D-01-0.583D-02 0.496D-01 0.290D-01-0.138D+00-0.213D+00
 Coeff:      0.237D+00 0.106D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=2.27D-07 MaxDP=1.36D-05 DE=-1.16D-09 OVMax= 1.67D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00  1.41D+00
 E= -2746.84682843421     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 2.06D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.84682843421     IErMin=20 ErrMin= 2.06D-07
 ErrMax= 2.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.16D-11 BMatP= 2.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-05-0.196D-04-0.683D-04-0.286D-04 0.166D-03 0.154D-03
 Coeff-Com: -0.816D-04-0.361D-03-0.438D-04 0.960D-03 0.123D-02-0.116D-02
 Coeff-Com: -0.787D-02-0.476D-02 0.377D-01 0.292D-01-0.792D-01-0.286D+00
 Coeff-Com:  0.102D+00 0.121D+01
 Coeff:      0.189D-05-0.196D-04-0.683D-04-0.286D-04 0.166D-03 0.154D-03
 Coeff:     -0.816D-04-0.361D-03-0.438D-04 0.960D-03 0.123D-02-0.116D-02
 Coeff:     -0.787D-02-0.476D-02 0.377D-01 0.292D-01-0.792D-01-0.286D+00
 Coeff:      0.102D+00 0.121D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=6.26D-06 DE=-2.41D-10 OVMax= 8.61D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.31D-08    CP:  1.00D+00  1.54D+00  1.53D+00
 E= -2746.84682843439     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 6.93D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.84682843439     IErMin=20 ErrMin= 6.93D-08
 ErrMax= 6.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-11 BMatP= 5.16D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-05 0.188D-04 0.486D-04-0.332D-04-0.417D-03 0.531D-03
 Coeff-Com:  0.256D-03-0.487D-03-0.711D-03 0.180D-04 0.431D-02 0.118D-02
 Coeff-Com: -0.103D-01-0.597D-02 0.273D-01 0.441D-01-0.624D-01-0.205D+00
 Coeff-Com:  0.611D-01 0.115D+01
 Coeff:     -0.342D-05 0.188D-04 0.486D-04-0.332D-04-0.417D-03 0.531D-03
 Coeff:      0.256D-03-0.487D-03-0.711D-03 0.180D-04 0.431D-02 0.118D-02
 Coeff:     -0.103D-01-0.597D-02 0.273D-01 0.441D-01-0.624D-01-0.205D+00
 Coeff:      0.611D-01 0.115D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=6.39D-08 MaxDP=1.03D-05 DE=-1.83D-10 OVMax= 3.51D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.40D-08    CP:  1.00D+00  1.57D+00  1.67D+00  1.36D+00
 E= -2746.84682843440     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 2.28D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.84682843440     IErMin=20 ErrMin= 2.28D-08
 ErrMax= 2.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.131D-04 0.872D-05-0.515D-04-0.168D-03 0.293D-03 0.136D-03
 Coeff-Com: -0.335D-03-0.395D-03 0.133D-03 0.231D-02 0.935D-03-0.510D-02
 Coeff-Com: -0.547D-02 0.114D-01 0.308D-01 0.819D-03-0.103D+00-0.138D+00
 Coeff-Com:  0.449D+00 0.757D+00
 Coeff:      0.131D-04 0.872D-05-0.515D-04-0.168D-03 0.293D-03 0.136D-03
 Coeff:     -0.335D-03-0.395D-03 0.133D-03 0.231D-02 0.935D-03-0.510D-02
 Coeff:     -0.547D-02 0.114D-01 0.308D-01 0.819D-03-0.103D+00-0.138D+00
 Coeff:      0.449D+00 0.757D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=2.52D-08 MaxDP=3.49D-06 DE=-7.28D-12 OVMax= 8.51D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.61D-08    CP:  1.00D+00  1.57D+00  1.72D+00  1.53D+00  9.90D-01
 E= -2746.84682843438     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.84682843440     IErMin=20 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-13 BMatP= 3.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.281D-05 0.497D-05 0.419D-04-0.636D-04-0.104D-04 0.804D-04
 Coeff-Com:  0.500D-05-0.101D-03-0.511D-03 0.145D-03 0.155D-02-0.155D-03
 Coeff-Com: -0.488D-02-0.337D-02 0.165D-01 0.301D-01-0.472D-01-0.207D+00
 Coeff-Com:  0.144D+00 0.107D+01
 Coeff:     -0.281D-05 0.497D-05 0.419D-04-0.636D-04-0.104D-04 0.804D-04
 Coeff:      0.500D-05-0.101D-03-0.511D-03 0.145D-03 0.155D-02-0.155D-03
 Coeff:     -0.488D-02-0.337D-02 0.165D-01 0.301D-01-0.472D-01-0.207D+00
 Coeff:      0.144D+00 0.107D+01
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=1.91D-06 DE= 2.46D-11 OVMax= 7.88D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  9.39D-09    CP:  1.00D+00  1.57D+00  1.73D+00  1.55D+00  1.19D+00
                    CP:  1.00D+00
 E= -2746.84682843440     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 7.98D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2746.84682843440     IErMin=20 ErrMin= 7.98D-09
 ErrMax= 7.98D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-13 BMatP= 6.57D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-05 0.196D-04-0.370D-04-0.262D-05 0.418D-04 0.255D-04
 Coeff-Com:  0.128D-05-0.306D-03-0.104D-03 0.857D-03 0.267D-03-0.259D-02
 Coeff-Com: -0.366D-02 0.537D-02 0.228D-01 0.891D-03-0.134D+00-0.630D-01
 Coeff-Com:  0.291D+00 0.883D+00
 Coeff:     -0.221D-05 0.196D-04-0.370D-04-0.262D-05 0.418D-04 0.255D-04
 Coeff:      0.128D-05-0.306D-03-0.104D-03 0.857D-03 0.267D-03-0.259D-02
 Coeff:     -0.366D-02 0.537D-02 0.228D-01 0.891D-03-0.134D+00-0.630D-01
 Coeff:      0.291D+00 0.883D+00
 Gap=     0.298 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=5.98D-09 MaxDP=4.55D-07 DE=-2.18D-11 OVMax= 4.30D-07

 Error on total polarization charges =  0.01284
 SCF Done:  E(UBHandHLYP) =  -2746.84682843     A.U. after   27 cycles
            NFock= 27  Conv=0.60D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7562 S= 0.5031
 <L.S>= 0.000000000000E+00
 KE= 2.742829179403D+03 PE=-1.006557137316D+04 EE= 2.796908744788D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7562,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:25:18 2021, MaxMem=  4294967296 cpu:      4142.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.10725010D+03


 **** Warning!!: The largest beta MO coefficient is  0.11485050D+03

 Leave Link  801 at Mon Jul 26 15:25:18 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:25:18 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:25:18 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     198
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 15:30:02 2021, MaxMem=  4294967296 cpu:      4524.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.43D+02 2.24D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 1.36D+01 3.97D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 7.21D-01 8.98D-02.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 9.79D-03 1.25D-02.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 1.09D-04 1.16D-03.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 1.21D-06 9.75D-05.
     83 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 1.26D-08 7.01D-06.
     49 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 1.03D-10 5.48D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 8.96D-13 5.00D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 9.75D-15 4.97D-09.
      2 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 8.59D-16 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 7.94D-15
 Solved reduced A of dimension   644 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      166.05 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 15:49:22 2021, MaxMem=  4294967296 cpu:     18553.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.40752-102.78476 -39.81797 -34.87576 -34.87471
 Alpha  occ. eigenvalues --  -34.85000 -19.80064 -19.78954 -19.75803 -19.72881
 Alpha  occ. eigenvalues --  -14.88184 -14.84530 -10.80296 -10.79030 -10.68035
 Alpha  occ. eigenvalues --  -10.67975 -10.61819 -10.61540  -9.88132  -7.53601
 Alpha  occ. eigenvalues --   -7.52508  -7.52467  -4.82610  -3.27699  -3.26626
 Alpha  occ. eigenvalues --   -3.21087  -1.34720  -1.30126  -1.24756  -1.21900
 Alpha  occ. eigenvalues --   -1.10025  -1.06423  -1.00363  -0.91504  -0.89398
 Alpha  occ. eigenvalues --   -0.86359  -0.79312  -0.77073  -0.76603  -0.73682
 Alpha  occ. eigenvalues --   -0.71095  -0.69622  -0.68228  -0.64868  -0.63435
 Alpha  occ. eigenvalues --   -0.62506  -0.62216  -0.59347  -0.58312  -0.58115
 Alpha  occ. eigenvalues --   -0.56410  -0.54756  -0.54521  -0.53348  -0.50805
 Alpha  occ. eigenvalues --   -0.49987  -0.48737  -0.47873  -0.47361  -0.47041
 Alpha  occ. eigenvalues --   -0.46410  -0.45663  -0.45565  -0.43353  -0.41241
 Alpha  occ. eigenvalues --   -0.39506  -0.37855  -0.37119  -0.35775  -0.33806
 Alpha  occ. eigenvalues --   -0.32196
 Alpha virt. eigenvalues --   -0.02347  -0.00688  -0.00037   0.01376   0.02052
 Alpha virt. eigenvalues --    0.02827   0.03484   0.03678   0.03775   0.04264
 Alpha virt. eigenvalues --    0.05617   0.06118   0.06223   0.06625   0.07126
 Alpha virt. eigenvalues --    0.07531   0.07997   0.08669   0.09463   0.10332
 Alpha virt. eigenvalues --    0.10602   0.10934   0.11803   0.12141   0.12363
 Alpha virt. eigenvalues --    0.12672   0.13147   0.13553   0.14069   0.14343
 Alpha virt. eigenvalues --    0.14776   0.15198   0.15416   0.15858   0.16275
 Alpha virt. eigenvalues --    0.16557   0.17278   0.17439   0.17656   0.18304
 Alpha virt. eigenvalues --    0.18566   0.19120   0.19483   0.20061   0.20482
 Alpha virt. eigenvalues --    0.20738   0.21505   0.21979   0.22592   0.23259
 Alpha virt. eigenvalues --    0.23598   0.23958   0.24260   0.24661   0.24930
 Alpha virt. eigenvalues --    0.25313   0.26102   0.26395   0.26501   0.27137
 Alpha virt. eigenvalues --    0.27927   0.28703   0.29157   0.29701   0.30066
 Alpha virt. eigenvalues --    0.30410   0.31129   0.31824   0.32120   0.32546
 Alpha virt. eigenvalues --    0.33060   0.34027   0.34357   0.34982   0.36007
 Alpha virt. eigenvalues --    0.36527   0.36953   0.38126   0.38541   0.39417
 Alpha virt. eigenvalues --    0.39471   0.39997   0.41297   0.41828   0.42353
 Alpha virt. eigenvalues --    0.42671   0.43359   0.43687   0.44813   0.45141
 Alpha virt. eigenvalues --    0.45964   0.47026   0.47308   0.49026   0.49529
 Alpha virt. eigenvalues --    0.49987   0.51474   0.52656   0.54131   0.55472
 Alpha virt. eigenvalues --    0.56848   0.58428   0.61246   0.64007   0.65171
 Alpha virt. eigenvalues --    0.68747   0.70069   0.72000   0.73333   0.76720
 Alpha virt. eigenvalues --    0.77559   0.79207   0.79940   0.80671   0.81293
 Alpha virt. eigenvalues --    0.82549   0.83682   0.84724   0.85815   0.86305
 Alpha virt. eigenvalues --    0.89212   0.89586   0.91721   0.92951   0.94519
 Alpha virt. eigenvalues --    0.95784   0.98544   0.99641   1.00240   1.02286
 Alpha virt. eigenvalues --    1.02671   1.05343   1.06641   1.08549   1.08837
 Alpha virt. eigenvalues --    1.09955   1.10900   1.12026   1.12667   1.13193
 Alpha virt. eigenvalues --    1.14121   1.14824   1.15977   1.17131   1.19280
 Alpha virt. eigenvalues --    1.20679   1.21721   1.22601   1.23118   1.26687
 Alpha virt. eigenvalues --    1.28280   1.29779   1.30011   1.31237   1.32943
 Alpha virt. eigenvalues --    1.33565   1.35749   1.36206   1.37703   1.39774
 Alpha virt. eigenvalues --    1.40646   1.41613   1.43259   1.44145   1.45418
 Alpha virt. eigenvalues --    1.46982   1.48649   1.50296   1.54324   1.55656
 Alpha virt. eigenvalues --    1.56706   1.57321   1.60151   1.60681   1.62687
 Alpha virt. eigenvalues --    1.64022   1.64279   1.66076   1.68590   1.70683
 Alpha virt. eigenvalues --    1.73241   1.74040   1.75113   1.78216   1.79641
 Alpha virt. eigenvalues --    1.80219   1.81819   1.83996   1.86522   1.87926
 Alpha virt. eigenvalues --    1.88086   1.89522   1.92043   1.94766   1.96128
 Alpha virt. eigenvalues --    1.97505   1.98530   1.99947   2.01318   2.02432
 Alpha virt. eigenvalues --    2.04255   2.07639   2.09674   2.10536   2.11332
 Alpha virt. eigenvalues --    2.12872   2.12966   2.13780   2.14965   2.15715
 Alpha virt. eigenvalues --    2.16926   2.19712   2.20161   2.21930   2.22735
 Alpha virt. eigenvalues --    2.24249   2.26266   2.28198   2.31529   2.33798
 Alpha virt. eigenvalues --    2.36068   2.36625   2.37471   2.39094   2.40246
 Alpha virt. eigenvalues --    2.43045   2.43846   2.44828   2.47028   2.48540
 Alpha virt. eigenvalues --    2.50561   2.52425   2.53180   2.53980   2.54715
 Alpha virt. eigenvalues --    2.55661   2.56619   2.60913   2.62115   2.64566
 Alpha virt. eigenvalues --    2.66520   2.67164   2.67891   2.68626   2.72609
 Alpha virt. eigenvalues --    2.72974   2.73977   2.74931   2.77047   2.79622
 Alpha virt. eigenvalues --    2.80391   2.82316   2.82501   2.83916   2.84109
 Alpha virt. eigenvalues --    2.85447   2.87586   2.88813   2.91203   2.91553
 Alpha virt. eigenvalues --    2.95249   2.97024   2.97231   2.98671   3.01163
 Alpha virt. eigenvalues --    3.02385   3.03719   3.06459   3.10293   3.13979
 Alpha virt. eigenvalues --    3.17346   3.18114   3.22542   3.28224   3.33336
 Alpha virt. eigenvalues --    3.33916   3.34581   3.39041   3.43423   3.47482
 Alpha virt. eigenvalues --    3.50462   3.52150   3.53191   3.55733   3.57754
 Alpha virt. eigenvalues --    3.59920   3.62116   3.66095   3.66608   3.73787
 Alpha virt. eigenvalues --    3.75770   3.83929   3.97514   4.05781   4.13284
 Alpha virt. eigenvalues --    4.32087   4.47254   4.52376   4.55375   4.59268
 Alpha virt. eigenvalues --    4.63038   4.70159   4.72006   4.73233   4.75840
 Alpha virt. eigenvalues --    4.80282   4.91634   4.96177   5.19981   5.76684
 Alpha virt. eigenvalues --   43.91545
  Beta  occ. eigenvalues -- -325.40686-102.78226 -39.79985 -34.85513 -34.85114
  Beta  occ. eigenvalues --  -34.84491 -19.80011 -19.78951 -19.75246 -19.72837
  Beta  occ. eigenvalues --  -14.87944 -14.84509 -10.80259 -10.79027 -10.68045
  Beta  occ. eigenvalues --  -10.67980 -10.61813 -10.61537  -9.87891  -7.52850
  Beta  occ. eigenvalues --   -7.52330  -7.52274  -4.78641  -3.21934  -3.20611
  Beta  occ. eigenvalues --   -3.19665  -1.33881  -1.29916  -1.24424  -1.21688
  Beta  occ. eigenvalues --   -1.09380  -1.06279  -0.98338  -0.91032  -0.89274
  Beta  occ. eigenvalues --   -0.85864  -0.79020  -0.76576  -0.76205  -0.73352
  Beta  occ. eigenvalues --   -0.68786  -0.67836  -0.67562  -0.64510  -0.62478
  Beta  occ. eigenvalues --   -0.61418  -0.59123  -0.58091  -0.57549  -0.55833
  Beta  occ. eigenvalues --   -0.55131  -0.54040  -0.53091  -0.52766  -0.50453
  Beta  occ. eigenvalues --   -0.49777  -0.48500  -0.47592  -0.46917  -0.46780
  Beta  occ. eigenvalues --   -0.46130  -0.45348  -0.45294  -0.42775  -0.40615
  Beta  occ. eigenvalues --   -0.38713  -0.36877  -0.36320  -0.34785  -0.32512
  Beta virt. eigenvalues --   -0.08768  -0.01700  -0.00424   0.00112   0.01432
  Beta virt. eigenvalues --    0.02097   0.02879   0.03509   0.03737   0.03808
  Beta virt. eigenvalues --    0.04436   0.05678   0.06137   0.06255   0.06634
  Beta virt. eigenvalues --    0.07145   0.07637   0.08023   0.08813   0.09487
  Beta virt. eigenvalues --    0.10357   0.10639   0.11009   0.11893   0.12148
  Beta virt. eigenvalues --    0.12457   0.12758   0.13190   0.13636   0.14159
  Beta virt. eigenvalues --    0.14412   0.14866   0.15241   0.15441   0.15873
  Beta virt. eigenvalues --    0.16312   0.16564   0.17336   0.17461   0.17786
  Beta virt. eigenvalues --    0.18338   0.18615   0.19194   0.19532   0.20114
  Beta virt. eigenvalues --    0.20531   0.20880   0.21550   0.22149   0.22741
  Beta virt. eigenvalues --    0.23338   0.23688   0.24007   0.24297   0.24742
  Beta virt. eigenvalues --    0.25005   0.25439   0.26217   0.26453   0.26600
  Beta virt. eigenvalues --    0.27265   0.28035   0.28765   0.29234   0.29771
  Beta virt. eigenvalues --    0.30151   0.30473   0.31223   0.31905   0.32195
  Beta virt. eigenvalues --    0.32672   0.33109   0.34080   0.34405   0.35026
  Beta virt. eigenvalues --    0.36032   0.36670   0.37067   0.38189   0.38665
  Beta virt. eigenvalues --    0.39539   0.39688   0.40058   0.41412   0.42109
  Beta virt. eigenvalues --    0.42446   0.42817   0.43555   0.43840   0.45020
  Beta virt. eigenvalues --    0.45312   0.46085   0.47115   0.47408   0.49192
  Beta virt. eigenvalues --    0.49722   0.50435   0.51662   0.52942   0.54408
  Beta virt. eigenvalues --    0.55934   0.57154   0.58690   0.61379   0.64389
  Beta virt. eigenvalues --    0.65971   0.68879   0.70370   0.72216   0.73452
  Beta virt. eigenvalues --    0.76877   0.77617   0.79268   0.80021   0.80725
  Beta virt. eigenvalues --    0.81394   0.82727   0.83786   0.84820   0.85947
  Beta virt. eigenvalues --    0.86443   0.89365   0.89843   0.92006   0.93133
  Beta virt. eigenvalues --    0.94940   0.96160   0.98674   0.99880   1.00327
  Beta virt. eigenvalues --    1.02427   1.02802   1.05478   1.06723   1.08617
  Beta virt. eigenvalues --    1.08912   1.10064   1.11066   1.12188   1.12788
  Beta virt. eigenvalues --    1.13340   1.14392   1.14882   1.16088   1.17433
  Beta virt. eigenvalues --    1.19333   1.20898   1.21981   1.22688   1.23289
  Beta virt. eigenvalues --    1.26947   1.28483   1.29854   1.30235   1.31400
  Beta virt. eigenvalues --    1.33052   1.33804   1.36003   1.36594   1.37885
  Beta virt. eigenvalues --    1.39906   1.40785   1.41700   1.43455   1.44259
  Beta virt. eigenvalues --    1.45521   1.47341   1.48869   1.50430   1.54418
  Beta virt. eigenvalues --    1.55756   1.56880   1.57430   1.60344   1.60795
  Beta virt. eigenvalues --    1.62829   1.64105   1.64467   1.66232   1.68795
  Beta virt. eigenvalues --    1.70843   1.73328   1.74271   1.75213   1.78310
  Beta virt. eigenvalues --    1.79855   1.80374   1.81985   1.84111   1.87151
  Beta virt. eigenvalues --    1.88031   1.88377   1.89660   1.92261   1.94898
  Beta virt. eigenvalues --    1.96285   1.97644   1.98679   2.00021   2.01503
  Beta virt. eigenvalues --    2.02572   2.04452   2.07765   2.09889   2.10666
  Beta virt. eigenvalues --    2.11508   2.12970   2.13031   2.13880   2.15129
  Beta virt. eigenvalues --    2.15973   2.17019   2.19754   2.20289   2.21972
  Beta virt. eigenvalues --    2.23024   2.24394   2.26421   2.28482   2.31762
  Beta virt. eigenvalues --    2.33995   2.36287   2.37014   2.37632   2.39245
  Beta virt. eigenvalues --    2.40332   2.43203   2.44262   2.44913   2.47203
  Beta virt. eigenvalues --    2.48603   2.50675   2.52607   2.53468   2.54173
  Beta virt. eigenvalues --    2.54851   2.55816   2.56776   2.61058   2.62426
  Beta virt. eigenvalues --    2.64818   2.66798   2.67472   2.68031   2.68726
  Beta virt. eigenvalues --    2.72693   2.73180   2.74100   2.75102   2.77351
  Beta virt. eigenvalues --    2.79820   2.80538   2.82442   2.82664   2.84009
  Beta virt. eigenvalues --    2.84239   2.85513   2.87762   2.88922   2.91468
  Beta virt. eigenvalues --    2.91818   2.95480   2.97075   2.97601   2.98757
  Beta virt. eigenvalues --    3.01343   3.02634   3.03784   3.06530   3.10441
  Beta virt. eigenvalues --    3.14188   3.17578   3.18353   3.22785   3.28273
  Beta virt. eigenvalues --    3.33356   3.34318   3.35423   3.39262   3.43520
  Beta virt. eigenvalues --    3.47520   3.50499   3.52730   3.53245   3.55740
  Beta virt. eigenvalues --    3.57822   3.59937   3.62303   3.66352   3.66826
  Beta virt. eigenvalues --    3.73829   3.76013   3.84256   3.97964   4.06836
  Beta virt. eigenvalues --    4.14660   4.32446   4.47974   4.52412   4.55650
  Beta virt. eigenvalues --    4.59640   4.63127   4.70237   4.72126   4.73282
  Beta virt. eigenvalues --    4.76239   4.80379   4.91651   4.96223   5.20136
  Beta virt. eigenvalues --    5.76978  43.92568
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    7.382410  -1.304540   0.471657   0.564883   0.381898   0.037028
     2  C   -1.304540   8.825428  -0.134792  -0.236959   0.055048  -0.946965
     3  H    0.471657  -0.134792   0.495713  -0.016568  -0.025473   0.008204
     4  H    0.564883  -0.236959  -0.016568   0.535485  -0.040757   0.042048
     5  H    0.381898   0.055048  -0.025473  -0.040757   0.535713  -0.057687
     6  C    0.037028  -0.946965   0.008204   0.042048  -0.057687   6.599828
     7  O   -0.108673   0.167852   0.001059  -0.003440  -0.002554  -0.077174
     8  O   -0.025604  -0.013515   0.001639   0.000733   0.001295   0.362194
     9  H   -0.025980   0.038228   0.004058  -0.008763  -0.006208  -0.026533
    10  N   -0.025659  -0.585477   0.003007   0.021304  -0.033984   0.304193
    11  H   -0.027591   0.447968  -0.004091  -0.019138   0.009454  -0.174070
    12  H   -0.009211  -0.144495   0.003373   0.001529  -0.006121   0.003296
    13  H    0.043532  -0.047665  -0.004725  -0.002648   0.009151  -0.135381
    14  H   -0.000045   0.000835  -0.000011  -0.000006   0.000010  -0.001519
    15  H    0.000247  -0.004148   0.000158  -0.000010   0.000016   0.005156
    16  C   -0.007263  -0.045488   0.000136  -0.000108  -0.000032   0.019226
    17  N   -0.004698  -0.000466   0.000120   0.000063  -0.000014  -0.050106
    18  H    0.000027  -0.006017   0.000035   0.000010  -0.000033   0.007011
    19  O   -0.053192  -0.272901   0.001048  -0.000228  -0.000208   0.169468
    20  C    0.002223  -0.020211  -0.000383   0.000125   0.000080  -0.061718
    21  H   -0.000023  -0.000312   0.000000   0.000002  -0.000004  -0.000533
    22  H    0.001190   0.046208  -0.000386   0.000179   0.000283  -0.015502
    23  C   -0.038840  -0.048401   0.001701  -0.001171  -0.000192   0.078129
    24  O   -0.000634  -0.004790   0.000043  -0.000078   0.000021   0.007040
    25  H    0.003267   0.008470  -0.000004   0.000038   0.000003  -0.001010
    26  H   -0.000716  -0.003356   0.000015  -0.000017   0.000006   0.002411
    27  Cu  -0.322658   0.279750  -0.009115  -0.007814   0.013421  -0.557310
    28  Cl  -0.278451  -0.256842   0.004558  -0.001926  -0.007543   0.014170
               7          8          9         10         11         12
     1  C   -0.108673  -0.025604  -0.025980  -0.025659  -0.027591  -0.009211
     2  C    0.167852  -0.013515   0.038228  -0.585477   0.447968  -0.144495
     3  H    0.001059   0.001639   0.004058   0.003007  -0.004091   0.003373
     4  H   -0.003440   0.000733  -0.008763   0.021304  -0.019138   0.001529
     5  H   -0.002554   0.001295  -0.006208  -0.033984   0.009454  -0.006121
     6  C   -0.077174   0.362194  -0.026533   0.304193  -0.174070   0.003296
     7  O    9.840094  -0.001094   0.014473  -0.057230   0.026239   0.001269
     8  O   -0.001094   8.088742   0.207629   0.030973  -0.000373   0.001078
     9  H    0.014473   0.207629   0.339668   0.008208   0.006688   0.002704
    10  N   -0.057230   0.030973   0.008208   7.482085  -0.001741   0.439676
    11  H    0.026239  -0.000373   0.006688  -0.001741   0.570195   0.009599
    12  H    0.001269   0.001078   0.002704   0.439676   0.009599   0.354469
    13  H    0.003066   0.001281   0.000238   0.198592   0.040642   0.019036
    14  H   -0.001833  -0.000032  -0.000001  -0.000657   0.000286  -0.000106
    15  H   -0.001295   0.000103   0.000087   0.001886  -0.000746  -0.000371
    16  C   -0.011343  -0.000031   0.000296  -0.003986  -0.002881  -0.001090
    17  N    0.022861   0.000719   0.000281   0.017582   0.008952   0.002764
    18  H    0.002958   0.000005   0.000047   0.003698  -0.000227   0.000685
    19  O   -1.312446  -0.055973  -0.001881   0.029148  -0.010087  -0.003117
    20  C   -0.147977  -0.007873  -0.001187   0.017985   0.004584   0.008108
    21  H    0.000187   0.000012  -0.000005  -0.000353  -0.000159   0.000001
    22  H    0.027933  -0.000337  -0.000309  -0.016499  -0.005270  -0.005701
    23  C    0.127646   0.002892   0.002548  -0.110758  -0.017440  -0.011980
    24  O   -0.026291  -0.000154   0.000124   0.000680   0.000677  -0.000072
    25  H    0.002808  -0.000175  -0.000047   0.002523   0.000504   0.000529
    26  H   -0.003939  -0.000061   0.000038  -0.000548   0.000154  -0.000090
    27  Cu  -0.213655  -0.152629  -0.022093  -0.549948  -0.122582  -0.062733
    28  Cl   0.109321   0.014417   0.005948   0.206652   0.048998   0.009564
              13         14         15         16         17         18
     1  C    0.043532  -0.000045   0.000247  -0.007263  -0.004698   0.000027
     2  C   -0.047665   0.000835  -0.004148  -0.045488  -0.000466  -0.006017
     3  H   -0.004725  -0.000011   0.000158   0.000136   0.000120   0.000035
     4  H   -0.002648  -0.000006  -0.000010  -0.000108   0.000063   0.000010
     5  H    0.009151   0.000010   0.000016  -0.000032  -0.000014  -0.000033
     6  C   -0.135381  -0.001519   0.005156   0.019226  -0.050106   0.007011
     7  O    0.003066  -0.001833  -0.001295  -0.011343   0.022861   0.002958
     8  O    0.001281  -0.000032   0.000103  -0.000031   0.000719   0.000005
     9  H    0.000238  -0.000001   0.000087   0.000296   0.000281   0.000047
    10  N    0.198592  -0.000657   0.001886  -0.003986   0.017582   0.003698
    11  H    0.040642   0.000286  -0.000746  -0.002881   0.008952  -0.000227
    12  H    0.019036  -0.000106  -0.000371  -0.001090   0.002764   0.000685
    13  H    0.491744   0.000631   0.001877  -0.013584  -0.017043   0.002527
    14  H    0.000631   0.522144  -0.003622   0.448661  -0.009413  -0.033814
    15  H    0.001877  -0.003622   0.372795   0.017250   0.295612   0.001958
    16  C   -0.013584   0.448661   0.017250   5.921936   0.063754   0.425094
    17  N   -0.017043  -0.009413   0.295612   0.063754   7.075326   0.005098
    18  H    0.002527  -0.033814   0.001958   0.425094   0.005098   0.536245
    19  O   -0.003460   0.001192   0.000998  -0.020618  -0.053240   0.013325
    20  C    0.093612  -0.055257  -0.077863  -0.811639  -0.172356  -0.093025
    21  H   -0.000573  -0.024728   0.002183   0.394682   0.006454  -0.031105
    22  H   -0.037361   0.004409  -0.029190   0.012745   0.378114  -0.001617
    23  C   -0.134180  -0.020671   0.038348   0.409397   0.169962  -0.028774
    24  O   -0.000652   0.001295  -0.000261  -0.001416   0.010160  -0.007377
    25  H    0.007641  -0.013067  -0.002408  -0.111808  -0.096161   0.011004
    26  H   -0.000988   0.002072  -0.000452   0.000257   0.007215  -0.001827
    27  Cu   0.020018   0.010597   0.003232  -0.167879  -0.359812   0.019008
    28  Cl  -0.031940  -0.005019   0.004615   0.009434   0.080024  -0.003831
              19         20         21         22         23         24
     1  C   -0.053192   0.002223  -0.000023   0.001190  -0.038840  -0.000634
     2  C   -0.272901  -0.020211  -0.000312   0.046208  -0.048401  -0.004790
     3  H    0.001048  -0.000383   0.000000  -0.000386   0.001701   0.000043
     4  H   -0.000228   0.000125   0.000002   0.000179  -0.001171  -0.000078
     5  H   -0.000208   0.000080  -0.000004   0.000283  -0.000192   0.000021
     6  C    0.169468  -0.061718  -0.000533  -0.015502   0.078129   0.007040
     7  O   -1.312446  -0.147977   0.000187   0.027933   0.127646  -0.026291
     8  O   -0.055973  -0.007873   0.000012  -0.000337   0.002892  -0.000154
     9  H   -0.001881  -0.001187  -0.000005  -0.000309   0.002548   0.000124
    10  N    0.029148   0.017985  -0.000353  -0.016499  -0.110758   0.000680
    11  H   -0.010087   0.004584  -0.000159  -0.005270  -0.017440   0.000677
    12  H   -0.003117   0.008108   0.000001  -0.005701  -0.011980  -0.000072
    13  H   -0.003460   0.093612  -0.000573  -0.037361  -0.134180  -0.000652
    14  H    0.001192  -0.055257  -0.024728   0.004409  -0.020671   0.001295
    15  H    0.000998  -0.077863   0.002183  -0.029190   0.038348  -0.000261
    16  C   -0.020618  -0.811639   0.394682   0.012745   0.409397  -0.001416
    17  N   -0.053240  -0.172356   0.006454   0.378114   0.169962   0.010160
    18  H    0.013325  -0.093025  -0.031105  -0.001617  -0.028774  -0.007377
    19  O    9.977856  -0.050586  -0.005219   0.017585   0.006307  -0.047121
    20  C   -0.050586   8.021567  -0.030676  -0.211216  -1.610413  -0.014410
    21  H   -0.005219  -0.030676   0.543738  -0.004304   0.003452   0.010867
    22  H    0.017585  -0.211216  -0.004304   0.512135   0.108691  -0.005448
    23  C    0.006307  -1.610413   0.003452   0.108691   7.360652   0.318509
    24  O   -0.047121  -0.014410   0.010867  -0.005448   0.318509   8.065378
    25  H    0.024403   0.590955  -0.003417  -0.015412  -0.219988  -0.003504
    26  H    0.003952   0.001737   0.002007   0.002468   0.001744   0.226287
    27  Cu   0.155875   0.818023  -0.009848  -0.183600  -1.294305  -0.045559
    28  Cl  -0.153603  -0.153903  -0.000294   0.036172   0.198441  -0.010097
              25         26         27         28
     1  C    0.003267  -0.000716  -0.322658  -0.278451
     2  C    0.008470  -0.003356   0.279750  -0.256842
     3  H   -0.000004   0.000015  -0.009115   0.004558
     4  H    0.000038  -0.000017  -0.007814  -0.001926
     5  H    0.000003   0.000006   0.013421  -0.007543
     6  C   -0.001010   0.002411  -0.557310   0.014170
     7  O    0.002808  -0.003939  -0.213655   0.109321
     8  O   -0.000175  -0.000061  -0.152629   0.014417
     9  H   -0.000047   0.000038  -0.022093   0.005948
    10  N    0.002523  -0.000548  -0.549948   0.206652
    11  H    0.000504   0.000154  -0.122582   0.048998
    12  H    0.000529  -0.000090  -0.062733   0.009564
    13  H    0.007641  -0.000988   0.020018  -0.031940
    14  H   -0.013067   0.002072   0.010597  -0.005019
    15  H   -0.002408  -0.000452   0.003232   0.004615
    16  C   -0.111808   0.000257  -0.167879   0.009434
    17  N   -0.096161   0.007215  -0.359812   0.080024
    18  H    0.011004  -0.001827   0.019008  -0.003831
    19  O    0.024403   0.003952   0.155875  -0.153603
    20  C    0.590955   0.001737   0.818023  -0.153903
    21  H   -0.003417   0.002007  -0.009848  -0.000294
    22  H   -0.015412   0.002468  -0.183600   0.036172
    23  C   -0.219988   0.001744  -1.294305   0.198441
    24  O   -0.003504   0.226287  -0.045559  -0.010097
    25  H    0.549137  -0.008300   0.052350  -0.007414
    26  H   -0.008300   0.327615  -0.029125   0.008535
    27  Cu   0.052350  -0.029125  34.595655  -1.819548
    28  Cl  -0.007414   0.008535  -1.819548  18.717648
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.025317   0.031409  -0.001838   0.000348  -0.000361  -0.006279
     2  C    0.031409  -0.057192   0.002122   0.000702   0.000785   0.014593
     3  H   -0.001838   0.002122  -0.000170   0.000079  -0.000041  -0.000450
     4  H    0.000348   0.000702   0.000079   0.000785  -0.000032  -0.000482
     5  H   -0.000361   0.000785  -0.000041  -0.000032  -0.000292  -0.000142
     6  C   -0.006279   0.014593  -0.000450  -0.000482  -0.000142  -0.012399
     7  O    0.008401  -0.002958   0.000195  -0.000231  -0.000093   0.015224
     8  O   -0.000339   0.002084  -0.000010   0.000035  -0.000077  -0.002153
     9  H   -0.001100   0.000968  -0.000078   0.000192  -0.000018  -0.000134
    10  N    0.001718  -0.020426   0.000193  -0.000957   0.000018   0.014534
    11  H    0.002132  -0.000202   0.000178  -0.000088   0.000274   0.001231
    12  H   -0.001400   0.004322   0.000072  -0.000003   0.000034  -0.002069
    13  H    0.002631   0.002901  -0.000132  -0.000195   0.000071  -0.001155
    14  H   -0.000003  -0.000038   0.000000   0.000000   0.000000   0.000040
    15  H   -0.000062   0.000033  -0.000002   0.000002  -0.000002  -0.000222
    16  C   -0.000725   0.000028  -0.000019   0.000015  -0.000016  -0.003358
    17  N   -0.000678  -0.000025   0.000006  -0.000032   0.000000   0.000139
    18  H   -0.000059   0.000092  -0.000001   0.000001   0.000000  -0.000292
    19  O   -0.006575  -0.003328  -0.000346   0.000161   0.000109  -0.010949
    20  C    0.001421  -0.000219   0.000057  -0.000033  -0.000002   0.006073
    21  H   -0.000008   0.000030   0.000000   0.000000   0.000000  -0.000055
    22  H   -0.000994  -0.000702  -0.000040   0.000011  -0.000029   0.000161
    23  C   -0.003013   0.007944  -0.000218   0.000115  -0.000014  -0.013783
    24  O   -0.000163  -0.000495  -0.000004   0.000003   0.000000  -0.000780
    25  H    0.000149   0.000138   0.000004  -0.000004   0.000003   0.000303
    26  H   -0.000026   0.000092  -0.000002   0.000001   0.000000  -0.000346
    27  Cu  -0.033041   0.037781  -0.000725   0.001424   0.000031  -0.044738
    28  Cl   0.035175  -0.019943   0.001459  -0.001150  -0.000024   0.047104
               7          8          9         10         11         12
     1  C    0.008401  -0.000339  -0.001100   0.001718   0.002132  -0.001400
     2  C   -0.002958   0.002084   0.000968  -0.020426  -0.000202   0.004322
     3  H    0.000195  -0.000010  -0.000078   0.000193   0.000178   0.000072
     4  H   -0.000231   0.000035   0.000192  -0.000957  -0.000088  -0.000003
     5  H   -0.000093  -0.000077  -0.000018   0.000018   0.000274   0.000034
     6  C    0.015224  -0.002153  -0.000134   0.014534   0.001231  -0.002069
     7  O   -0.023914  -0.001556   0.000456  -0.013148  -0.000873   0.000656
     8  O   -0.001556   0.000156   0.000310  -0.001369   0.000191   0.000140
     9  H    0.000456   0.000310  -0.000653   0.000103   0.000025   0.000026
    10  N   -0.013148  -0.001369   0.000103   0.160987  -0.001318  -0.006924
    11  H   -0.000873   0.000191   0.000025  -0.001318  -0.002002  -0.000091
    12  H    0.000656   0.000140   0.000026  -0.006924  -0.000091   0.003133
    13  H   -0.001787  -0.000007  -0.000034   0.014340   0.000478  -0.001326
    14  H    0.000033  -0.000001  -0.000001   0.000113  -0.000004  -0.000006
    15  H    0.000085   0.000003   0.000000  -0.000421   0.000028   0.000064
    16  C    0.005590   0.000035  -0.000012  -0.001038   0.000441   0.000193
    17  N   -0.001566  -0.000022   0.000020  -0.001339  -0.000055   0.000038
    18  H    0.000481   0.000009  -0.000001  -0.000142   0.000018   0.000008
    19  O    0.028934  -0.001365  -0.000671   0.035128   0.000821  -0.001536
    20  C   -0.005971   0.000086   0.000017   0.002183  -0.000081  -0.000385
    21  H    0.000077   0.000000   0.000000   0.000007   0.000006  -0.000003
    22  H    0.001031  -0.000015  -0.000011   0.003484   0.000095   0.000006
    23  C    0.017509  -0.000113  -0.000196  -0.000398   0.001723  -0.000067
    24  O    0.000240  -0.000001  -0.000016   0.000205   0.000010  -0.000009
    25  H   -0.000436  -0.000001   0.000001  -0.000001  -0.000074  -0.000035
    26  H    0.000398   0.000003  -0.000003  -0.000059   0.000036   0.000003
    27  Cu   0.063928   0.007339  -0.000076  -0.103340   0.004654   0.006518
    28  Cl  -0.065250  -0.001912   0.000637   0.004595  -0.009974  -0.000213
              13         14         15         16         17         18
     1  C    0.002631  -0.000003  -0.000062  -0.000725  -0.000678  -0.000059
     2  C    0.002901  -0.000038   0.000033   0.000028  -0.000025   0.000092
     3  H   -0.000132   0.000000  -0.000002  -0.000019   0.000006  -0.000001
     4  H   -0.000195   0.000000   0.000002   0.000015  -0.000032   0.000001
     5  H    0.000071   0.000000  -0.000002  -0.000016   0.000000   0.000000
     6  C   -0.001155   0.000040  -0.000222  -0.003358   0.000139  -0.000292
     7  O   -0.001787   0.000033   0.000085   0.005590  -0.001566   0.000481
     8  O   -0.000007  -0.000001   0.000003   0.000035  -0.000022   0.000009
     9  H   -0.000034  -0.000001   0.000000  -0.000012   0.000020  -0.000001
    10  N    0.014340   0.000113  -0.000421  -0.001038  -0.001339  -0.000142
    11  H    0.000478  -0.000004   0.000028   0.000441  -0.000055   0.000018
    12  H   -0.001326  -0.000006   0.000064   0.000193   0.000038   0.000008
    13  H   -0.009419   0.000052  -0.000427  -0.000918  -0.000036  -0.000112
    14  H    0.000052   0.000102  -0.000164  -0.000940  -0.000086  -0.000066
    15  H   -0.000427  -0.000164  -0.001398   0.001141   0.001733   0.000112
    16  C   -0.000918  -0.000940   0.001141  -0.004486   0.001680   0.000976
    17  N   -0.000036  -0.000086   0.001733   0.001680   0.001474   0.000051
    18  H   -0.000112  -0.000066   0.000112   0.000976   0.000051  -0.000148
    19  O    0.004294   0.000135  -0.001072  -0.019852   0.000782  -0.001644
    20  C    0.000699   0.000992  -0.002642   0.002749  -0.002942  -0.001523
    21  H    0.000007   0.000041  -0.000011   0.000032  -0.000109  -0.000096
    22  H    0.001439   0.000043  -0.000429  -0.003413   0.000933  -0.000156
    23  C   -0.000506  -0.000185   0.000243  -0.009222  -0.003809   0.000304
    24  O    0.000204   0.000041  -0.000078  -0.005539  -0.000282  -0.000444
    25  H    0.000018   0.000030   0.000206   0.003147  -0.000639   0.000032
    26  H   -0.000037  -0.000082   0.000036   0.001400  -0.000173   0.000132
    27  Cu  -0.033407  -0.000503   0.001345   0.029237   0.011158   0.001897
    28  Cl   0.004514   0.000442   0.000193   0.009639   0.008322   0.000539
              19         20         21         22         23         24
     1  C   -0.006575   0.001421  -0.000008  -0.000994  -0.003013  -0.000163
     2  C   -0.003328  -0.000219   0.000030  -0.000702   0.007944  -0.000495
     3  H   -0.000346   0.000057   0.000000  -0.000040  -0.000218  -0.000004
     4  H    0.000161  -0.000033   0.000000   0.000011   0.000115   0.000003
     5  H    0.000109  -0.000002   0.000000  -0.000029  -0.000014   0.000000
     6  C   -0.010949   0.006073  -0.000055   0.000161  -0.013783  -0.000780
     7  O    0.028934  -0.005971   0.000077   0.001031   0.017509   0.000240
     8  O   -0.001365   0.000086   0.000000  -0.000015  -0.000113  -0.000001
     9  H   -0.000671   0.000017   0.000000  -0.000011  -0.000196  -0.000016
    10  N    0.035128   0.002183   0.000007   0.003484  -0.000398   0.000205
    11  H    0.000821  -0.000081   0.000006   0.000095   0.001723   0.000010
    12  H   -0.001536  -0.000385  -0.000003   0.000006  -0.000067  -0.000009
    13  H    0.004294   0.000699   0.000007   0.001439  -0.000506   0.000204
    14  H    0.000135   0.000992   0.000041   0.000043  -0.000185   0.000041
    15  H   -0.001072  -0.002642  -0.000011  -0.000429   0.000243  -0.000078
    16  C   -0.019852   0.002749   0.000032  -0.003413  -0.009222  -0.005539
    17  N    0.000782  -0.002942  -0.000109   0.000933  -0.003809  -0.000282
    18  H   -0.001644  -0.001523  -0.000096  -0.000156   0.000304  -0.000444
    19  O    0.248823   0.028657  -0.000119   0.001158  -0.040546  -0.005795
    20  C    0.028657  -0.005634  -0.000263   0.005495   0.014388   0.009636
    21  H   -0.000119  -0.000263  -0.000212   0.000046   0.000139  -0.000267
    22  H    0.001158   0.005495   0.000046  -0.004152  -0.002278  -0.000241
    23  C   -0.040546   0.014388   0.000139  -0.002278  -0.014786  -0.012908
    24  O   -0.005795   0.009636  -0.000267  -0.000241  -0.012908   0.021462
    25  H    0.001361  -0.002511  -0.000026   0.000291   0.001014   0.000203
    26  H   -0.000984  -0.002030   0.000034  -0.000098   0.000338  -0.002489
    27  Cu  -0.247049  -0.039976   0.000232  -0.010232   0.036137  -0.001586
    28  Cl   0.085949  -0.023467   0.000386   0.010291   0.051660   0.007239
              25         26         27         28
     1  C    0.000149  -0.000026  -0.033041   0.035175
     2  C    0.000138   0.000092   0.037781  -0.019943
     3  H    0.000004  -0.000002  -0.000725   0.001459
     4  H   -0.000004   0.000001   0.001424  -0.001150
     5  H    0.000003   0.000000   0.000031  -0.000024
     6  C    0.000303  -0.000346  -0.044738   0.047104
     7  O   -0.000436   0.000398   0.063928  -0.065250
     8  O   -0.000001   0.000003   0.007339  -0.001912
     9  H    0.000001  -0.000003  -0.000076   0.000637
    10  N   -0.000001  -0.000059  -0.103340   0.004595
    11  H   -0.000074   0.000036   0.004654  -0.009974
    12  H   -0.000035   0.000003   0.006518  -0.000213
    13  H    0.000018  -0.000037  -0.033407   0.004514
    14  H    0.000030  -0.000082  -0.000503   0.000442
    15  H    0.000206   0.000036   0.001345   0.000193
    16  C    0.003147   0.001400   0.029237   0.009639
    17  N   -0.000639  -0.000173   0.011158   0.008322
    18  H    0.000032   0.000132   0.001897   0.000539
    19  O    0.001361  -0.000984  -0.247049   0.085949
    20  C   -0.002511  -0.002030  -0.039976  -0.023467
    21  H   -0.000026   0.000034   0.000232   0.000386
    22  H    0.000291  -0.000098  -0.010232   0.010291
    23  C    0.001014   0.000338   0.036137   0.051660
    24  O    0.000203  -0.002489  -0.001586   0.007239
    25  H    0.000235  -0.000002   0.000386  -0.003967
    26  H   -0.000002   0.002741   0.004383  -0.000932
    27  Cu   0.000386   0.004383   0.701782   0.125522
    28  Cl  -0.003967  -0.000932   0.125522  -0.022980
 Mulliken charges and spin densities:
               1          2
     1  C   -0.654582   0.001404
     2  C    0.207554   0.000497
     3  H    0.199026   0.000291
     4  H    0.173234   0.000667
     5  H    0.174411   0.000182
     6  C    0.446105  -0.000387
     7  O   -0.378821   0.025455
     8  O   -0.455859   0.001451
     9  H    0.461745  -0.000247
    10  N   -0.381351   0.086726
    11  H    0.211457  -0.002421
    12  H    0.387409   0.001145
    13  H    0.496612  -0.017850
    14  H    0.177669  -0.000015
    15  H    0.373845  -0.001708
    16  C   -0.523701   0.006763
    17  N   -0.381752   0.014544
    18  H    0.178913  -0.000033
    19  O   -0.357279   0.094481
    20  C   -0.038304  -0.015225
    21  H    0.147969  -0.000129
    22  H    0.384039   0.001693
    23  C    0.708697   0.029473
    24  O   -0.473216   0.008147
    25  H    0.229081  -0.000173
    26  H    0.462904   0.002331
    27  Cu  -1.037717   0.519082
    28  Cl   0.261914   0.243854
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.107911   0.002544
     2  C    0.419011  -0.001924
     6  C    0.446105  -0.000387
     7  O   -0.378821   0.025455
     8  O    0.005885   0.001204
    10  N    0.502670   0.070021
    16  C   -0.019150   0.006585
    17  N    0.376132   0.014529
    19  O   -0.357279   0.094481
    20  C    0.190777  -0.015398
    23  C    0.708697   0.029473
    24  O   -0.010312   0.010478
    27  Cu  -1.037717   0.519082
    28  Cl   0.261914   0.243854
 APT charges:
               1
     1  C    0.079832
     2  C    0.214334
     3  H    0.020897
     4  H   -0.003563
     5  H   -0.019672
     6  C    1.591122
     7  O   -0.999604
     8  O   -1.111394
     9  H    0.465155
    10  N   -0.600478
    11  H    0.111606
    12  H    0.235165
    13  H    0.119344
    14  H    0.001106
    15  H    0.236255
    16  C    0.124075
    17  N   -0.837612
    18  H    0.004503
    19  O   -1.036188
    20  C    0.167983
    21  H   -0.008112
    22  H    0.305848
    23  C    1.693612
    24  O   -1.066043
    25  H   -0.011872
    26  H    0.487109
    27  Cu   1.575635
    28  Cl  -0.739042
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.077493
     2  C    0.325940
     6  C    1.591122
     7  O   -0.999604
     8  O   -0.646239
    10  N   -0.245969
    16  C    0.121572
    17  N   -0.295508
    19  O   -1.036188
    20  C    0.156111
    23  C    1.693612
    24  O   -0.578933
    27  Cu   1.575635
    28  Cl  -0.739042
 Electronic spatial extent (au):  <R**2>=           3314.5502
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.1875    Y=             -2.3130    Z=             -2.3365  Tot=              3.4956
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -27.5202   YY=            -95.4060   ZZ=            -93.1970
   XY=              3.7425   XZ=             -7.2985   YZ=              4.7451
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             44.5209   YY=            -23.3650   ZZ=            -21.1559
   XY=              3.7425   XZ=             -7.2985   YZ=              4.7451
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -14.1427  YYY=            -16.8575  ZZZ=            -13.2354  XYY=            -22.6846
  XXY=             36.2477  XXZ=             -1.8432  XZZ=              6.6411  YZZ=              1.3986
  YYZ=             -2.5222  XYZ=             -7.9831
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -2072.1774 YYYY=           -746.2597 ZZZZ=           -391.0652 XXXY=             43.2381
 XXXZ=           -132.5984 YYYX=             50.7243 YYYZ=             21.8085 ZZZX=            -38.5099
 ZZZY=             11.5581 XXYY=           -512.9171 XXZZ=           -510.6495 YYZZ=           -185.4516
 XXYZ=             28.1504 YYXZ=            -15.9894 ZZXY=            -17.3772
 N-N= 1.778986620535D+03 E-N=-1.006557137215D+04  KE= 2.742829179403D+03
  Exact polarizability: 204.101  -3.579 149.986  -8.892  -1.425 144.078
 Approx polarizability: 167.130  -2.107 137.958  -8.309   2.023 135.002
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00105       1.17604       0.41964       0.39228
     2  C(13)             -0.00281      -3.15944      -1.12737      -1.05388
     3  H(1)               0.00004       0.16794       0.05993       0.05602
     4  H(1)               0.00033       1.48704       0.53061       0.49602
     5  H(1)              -0.00001      -0.02620      -0.00935      -0.00874
     6  C(13)             -0.00103      -1.15520      -0.41220      -0.38533
     7  O(17)              0.00428      -2.59315      -0.92530      -0.86498
     8  O(17)             -0.00059       0.35634       0.12715       0.11886
     9  H(1)              -0.00007      -0.29786      -0.10628      -0.09936
    10  N(14)              0.02115       6.83485       2.43884       2.27986
    11  H(1)               0.00011       0.48977       0.17476       0.16337
    12  H(1)               0.00087       3.89164       1.38863       1.29811
    13  H(1)              -0.01205     -53.84506     -19.21326     -17.96078
    14  H(1)               0.00003       0.12557       0.04481       0.04188
    15  H(1)              -0.00061      -2.71794      -0.96983      -0.90661
    16  C(13)              0.00206       2.31622       0.82648       0.77261
    17  N(14)             -0.00547      -1.76653      -0.63034      -0.58925
    18  H(1)              -0.00003      -0.12682      -0.04525      -0.04230
    19  O(17)              0.23654    -143.39034     -51.16524     -47.82987
    20  C(13)             -0.00175      -1.96380      -0.70073      -0.65505
    21  H(1)              -0.00003      -0.15032      -0.05364      -0.05014
    22  H(1)              -0.00097      -4.34929      -1.55193      -1.45077
    23  C(13)              0.00265       2.97693       1.06224       0.99300
    24  O(17)              0.01906     -11.55242      -4.12219      -3.85347
    25  H(1)               0.00047       2.09939       0.74911       0.70028
    26  H(1)               0.00083       3.71276       1.32480       1.23844
    27  Cu(63)             0.02337      27.72347       9.89242       9.24755
    28  Cl(35)             0.13578      59.53404      21.24323      19.85842
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.004827     -0.002450     -0.002377
     2   Atom        0.013392     -0.006512     -0.006880
     3   Atom        0.002981     -0.001631     -0.001349
     4   Atom        0.002420     -0.001198     -0.001222
     5   Atom        0.003304     -0.001653     -0.001651
     6   Atom        0.006307      0.000815     -0.007123
     7   Atom       -0.013753     -0.002335      0.016087
     8   Atom       -0.000465     -0.002698      0.003163
     9   Atom        0.001941     -0.000495     -0.001446
    10   Atom        0.171746     -0.060569     -0.111177
    11   Atom        0.008828     -0.007935     -0.000892
    12   Atom       -0.000436     -0.010516      0.010951
    13   Atom        0.026562      0.020292     -0.046854
    14   Atom        0.002013     -0.000907     -0.001107
    15   Atom        0.001020      0.001770     -0.002790
    16   Atom        0.005107     -0.003147     -0.001959
    17   Atom       -0.009236     -0.012114      0.021350
    18   Atom        0.002093     -0.001950     -0.000143
    19   Atom       -0.106466      0.332459     -0.225993
    20   Atom        0.009215     -0.004872     -0.004343
    21   Atom        0.002620     -0.001266     -0.001354
    22   Atom        0.005197      0.007334     -0.012531
    23   Atom       -0.001236     -0.009028      0.010264
    24   Atom       -0.022527     -0.026341      0.048869
    25   Atom        0.005349     -0.002553     -0.002796
    26   Atom        0.004543     -0.002489     -0.002054
    27   Atom       -0.979781     -0.509925      1.489705
    28   Atom       -0.715622     -0.439238      1.154860
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.000976      0.001310      0.000411
     2   Atom        0.000245      0.002195      0.001625
     3   Atom       -0.001075      0.001161     -0.000149
     4   Atom        0.000747      0.000708      0.000266
     5   Atom        0.000503     -0.001003     -0.000033
     6   Atom        0.007334     -0.004880      0.003440
     7   Atom        0.030233      0.028191      0.019741
     8   Atom        0.002828     -0.002066      0.001856
     9   Atom        0.001807     -0.000703     -0.000392
    10   Atom       -0.132503     -0.036402      0.018623
    11   Atom       -0.000293      0.006906      0.000405
    12   Atom       -0.007694     -0.006581      0.000137
    13   Atom       -0.057333     -0.028163      0.022985
    14   Atom        0.000929      0.000956      0.000294
    15   Atom        0.005384      0.001797      0.001132
    16   Atom        0.000255      0.003102     -0.000010
    17   Atom        0.006548      0.017843     -0.006374
    18   Atom       -0.000063      0.002616     -0.000032
    19   Atom       -0.294833      0.049367     -0.102647
    20   Atom        0.002288      0.001666      0.000654
    21   Atom       -0.000361      0.000632      0.000064
    22   Atom        0.020966      0.001724     -0.000152
    23   Atom       -0.004209     -0.007654     -0.024144
    24   Atom       -0.003993     -0.014290      0.009050
    25   Atom        0.001907     -0.001971     -0.000768
    26   Atom       -0.001941     -0.001679      0.000738
    27   Atom       -2.075635     -0.146123     -0.944464
    28   Atom       -0.189230      0.454908     -0.878706
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0028    -0.380    -0.136    -0.127 -0.0365 -0.6873  0.7254
     1 C(13)  Bbb    -0.0024    -0.317    -0.113    -0.106 -0.2181  0.7139  0.6654
              Bcc     0.0052     0.697     0.249     0.233  0.9752  0.1340  0.1759
 
              Baa    -0.0084    -1.132    -0.404    -0.378 -0.0699 -0.6388  0.7662
     2 C(13)  Bbb    -0.0052    -0.698    -0.249    -0.233 -0.0849  0.7691  0.6334
              Bcc     0.0136     1.830     0.653     0.610  0.9939  0.0208  0.1080
 
              Baa    -0.0019    -1.018    -0.363    -0.339  0.2780  0.8992 -0.3378
     3 H(1)   Bbb    -0.0016    -0.849    -0.303    -0.283 -0.1408  0.3860  0.9117
              Bcc     0.0035     1.867     0.666     0.623  0.9502 -0.2059  0.2339
 
              Baa    -0.0015    -0.788    -0.281    -0.263  0.0028 -0.6955  0.7185
     4 H(1)   Bbb    -0.0012    -0.658    -0.235    -0.220 -0.2710  0.6911  0.6700
              Bcc     0.0027     1.446     0.516     0.482  0.9626  0.1966  0.1866
 
              Baa    -0.0019    -0.998    -0.356    -0.333  0.2110 -0.3523  0.9118
     5 H(1)   Bbb    -0.0017    -0.895    -0.319    -0.298 -0.0207  0.9310  0.3645
              Bcc     0.0035     1.893     0.675     0.631  0.9773  0.0958 -0.1892
 
              Baa    -0.0116    -1.556    -0.555    -0.519  0.4035 -0.4580  0.7921
     6 C(13)  Bbb     0.0000    -0.006    -0.002    -0.002 -0.3644  0.7137  0.5982
              Bcc     0.0116     1.562     0.558     0.521  0.8393  0.5300 -0.1211
 
              Baa    -0.0409     2.960     1.056     0.987  0.8193 -0.5285 -0.2222
     7 O(17)  Bbb    -0.0123     0.888     0.317     0.296 -0.2401 -0.6683  0.7040
              Bcc     0.0532    -3.847    -1.373    -1.283  0.5206  0.5235  0.6745
 
              Baa    -0.0055     0.396     0.141     0.132 -0.5601  0.7722 -0.3000
     8 O(17)  Bbb     0.0013    -0.095    -0.034    -0.032  0.7507  0.6263  0.2105
              Bcc     0.0042    -0.301    -0.107    -0.100 -0.3504  0.1073  0.9304
 
              Baa    -0.0016    -0.849    -0.303    -0.283  0.0996  0.1858  0.9775
     9 H(1)   Bbb    -0.0015    -0.776    -0.277    -0.259 -0.4852  0.8668 -0.1153
              Bcc     0.0030     1.625     0.580     0.542  0.8687  0.4628 -0.1764
 
              Baa    -0.1213    -4.679    -1.669    -1.561  0.3529  0.8730 -0.3366
    10 N(14)  Bbb    -0.1153    -4.446    -1.586    -1.483  0.2400  0.2632  0.9344
              Bcc     0.2366     9.125     3.256     3.044  0.9043 -0.4106 -0.1166
 
              Baa    -0.0080    -4.271    -1.524    -1.425  0.0671  0.9903 -0.1215
    11 H(1)   Bbb    -0.0044    -2.352    -0.839    -0.785 -0.4557  0.1387  0.8792
              Bcc     0.0124     6.623     2.363     2.209  0.8876 -0.0036  0.4606
 
              Baa    -0.0150    -8.029    -2.865    -2.678  0.5053  0.8541  0.1234
    12 H(1)   Bbb     0.0006     0.316     0.113     0.105  0.7285 -0.4989  0.4694
              Bcc     0.0145     7.713     2.752     2.573 -0.4625  0.1473  0.8743
 
              Baa    -0.0567   -30.264   -10.799   -10.095  0.2615 -0.0921  0.9608
    13 H(1)   Bbb    -0.0337   -17.982    -6.416    -5.998  0.6583  0.7450 -0.1078
              Bcc     0.0904    48.246    17.215    16.093  0.7058 -0.6607 -0.2554
 
              Baa    -0.0014    -0.737    -0.263    -0.246 -0.2329 -0.1399  0.9624
    14 H(1)   Bbb    -0.0012    -0.628    -0.224    -0.209 -0.2973  0.9525  0.0665
              Bcc     0.0026     1.364     0.487     0.455  0.9259  0.2707  0.2634
 
              Baa    -0.0043    -2.278    -0.813    -0.760  0.7094 -0.5498 -0.4411
    15 H(1)   Bbb    -0.0029    -1.571    -0.561    -0.524  0.2021 -0.4408  0.8746
              Bcc     0.0072     3.850     1.374     1.284  0.6752  0.7095  0.2015
 
              Baa    -0.0032    -0.435    -0.155    -0.145 -0.2503  0.7503  0.6118
    16 C(13)  Bbb    -0.0030    -0.408    -0.146    -0.136 -0.2490 -0.6606  0.7083
              Bcc     0.0063     0.843     0.301     0.281  0.9356  0.0250  0.3522
 
              Baa    -0.0239    -0.920    -0.328    -0.307  0.7140 -0.5969 -0.3660
    17 N(14)  Bbb    -0.0059    -0.229    -0.082    -0.076  0.5717  0.7988 -0.1873
              Bcc     0.0298     1.149     0.410     0.383  0.4041 -0.0755  0.9116
 
              Baa    -0.0020    -1.042    -0.372    -0.347  0.0618  0.9955 -0.0715
    18 H(1)   Bbb    -0.0019    -0.997    -0.356    -0.333 -0.5475  0.0938  0.8315
              Bcc     0.0038     2.039     0.727     0.680  0.8345 -0.0122  0.5509
 
              Baa    -0.2549    18.444     6.581     6.152  0.8682  0.4657  0.1710
    19 O(17)  Bbb    -0.2436    17.624     6.289     5.879 -0.2233  0.0591  0.9729
              Bcc     0.4984   -36.067   -12.870   -12.031 -0.4430  0.8830 -0.1553
 
              Baa    -0.0054    -0.726    -0.259    -0.242 -0.0956  0.9078 -0.4083
    20 C(13)  Bbb    -0.0044    -0.589    -0.210    -0.196 -0.1761  0.3883  0.9046
              Bcc     0.0098     1.314     0.469     0.438  0.9797  0.1583  0.1228
 
              Baa    -0.0015    -0.809    -0.289    -0.270 -0.1734 -0.4726  0.8641
    21 H(1)   Bbb    -0.0012    -0.657    -0.235    -0.219  0.0034  0.8770  0.4804
              Bcc     0.0027     1.466     0.523     0.489  0.9849 -0.0863  0.1504
 
              Baa    -0.0154    -8.205    -2.928    -2.737  0.6609 -0.6130 -0.4330
    22 H(1)   Bbb    -0.0119    -6.354    -2.267    -2.120  0.2969 -0.3163  0.9010
              Bcc     0.0273    14.560     5.195     4.857  0.6893  0.7240  0.0271
 
              Baa    -0.0277    -3.716    -1.326    -1.240  0.2848  0.7818  0.5547
    23 C(13)  Bbb     0.0005     0.067     0.024     0.022  0.9477 -0.3167 -0.0403
              Bcc     0.0272     3.650     1.302     1.217 -0.1442 -0.5372  0.8311
 
              Baa    -0.0289     2.088     0.745     0.697  0.5322  0.8466 -0.0007
    24 O(17)  Bbb    -0.0239     1.732     0.618     0.578  0.8247 -0.5183  0.2263
              Bcc     0.0528    -3.820    -1.363    -1.274 -0.1912  0.1210  0.9741
 
              Baa    -0.0035    -1.851    -0.660    -0.617  0.0632  0.5608  0.8255
    25 H(1)   Bbb    -0.0028    -1.494    -0.533    -0.498 -0.3117  0.7969 -0.5175
              Bcc     0.0063     3.345     1.194     1.116  0.9481  0.2246 -0.2252
 
              Baa    -0.0031    -1.665    -0.594    -0.555  0.1404  0.9038 -0.4042
    26 H(1)   Bbb    -0.0024    -1.258    -0.449    -0.420  0.3127  0.3469  0.8843
              Bcc     0.0055     2.923     1.043     0.975  0.9394 -0.2505 -0.2339
 
              Baa    -2.9586  -418.888  -149.470  -139.726  0.7195  0.6742  0.1668
    27 Cu(63) Bbb     0.8660   122.615    43.752    40.900 -0.6108  0.4999  0.6140
              Bcc     2.0926   296.273   105.718    98.826  0.3306 -0.5436  0.7715
 
              Baa    -0.8356   -43.732   -15.605   -14.587 -0.5271  0.7264  0.4411
    28 Cl(35) Bbb    -0.8113   -42.461   -15.151   -14.163  0.8249  0.5620  0.0603
              Bcc     1.6469    86.193    30.756    28.751  0.2041 -0.3957  0.8954
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Jul 26 15:49:22 2021, MaxMem=  4294967296 cpu:         9.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     198
 Leave Link  701 at Mon Jul 26 15:49:31 2021, MaxMem=  4294967296 cpu:       134.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 15:49:31 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 15:53:26 2021, MaxMem=  4294967296 cpu:      3746.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.67212897D-01-9.10009027D-01-9.19235798D-01
 Polarizability= 2.04100812D+02-3.57943550D+00 1.49985806D+02
                -8.89213357D+00-1.42546604D+00 1.44077544D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.006412459    0.005743701    0.004330494
      2        6          -0.044023126    0.027897415   -0.001234581
      3        1           0.015767974    0.008774957    0.001564828
      4        1           0.000268491   -0.012283132    0.011121441
      5        1          -0.003276953   -0.004136967   -0.014524608
      6        6          -0.011643007    0.074963028    0.005405550
      7        8          -0.117672620    0.342493699    0.065007764
      8        8           0.007708975   -0.028208404   -0.009936591
      9        1          -0.004946891   -0.016822998   -0.004660783
     10        7           0.003428687    0.015528302    0.028310965
     11        1           0.002836934    0.011484873    0.022017252
     12        1          -0.005127774   -0.012659723   -0.024535797
     13        1          -0.112880811   -0.026532765    0.059090060
     14        1           0.001215289    0.016592800   -0.005311732
     15        1           0.005285672    0.030615684   -0.003552027
     16        6           0.013795155   -0.002746871    0.005385013
     17        7          -0.014463069   -0.023846359    0.001272742
     18        1          -0.003285816   -0.009698637   -0.013356616
     19        8           0.372143809   -0.131693375   -0.106867550
     20        6           0.002051235   -0.022844504   -0.010967902
     21        1          -0.012153354   -0.001342601    0.011408696
     22        1           0.028652457   -0.052437815    0.011762076
     23        6           0.054871702   -0.032864225   -0.031835323
     24        8          -0.030507735    0.005956551    0.027839116
     25        1           0.007984850    0.011724258    0.007007533
     26        1          -0.011621815   -0.004677624    0.011472056
     27       29           0.099081695    0.011621771    0.561244795
     28       17          -0.237077496   -0.180601041   -0.607456873
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.607456873 RMS     0.115990604
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 15:53:26 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.675248966 RMS     0.057644653
 Search for a local minimum.
 Step number   1 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .57645D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00894  -0.00428  -0.00128   0.00101   0.00261
     Eigenvalues ---    0.00366   0.00453   0.00537   0.00622   0.00873
     Eigenvalues ---    0.00909   0.01213   0.01323   0.01428   0.02574
     Eigenvalues ---    0.02911   0.02982   0.03096   0.03174   0.04179
     Eigenvalues ---    0.04573   0.04666   0.04721   0.04760   0.04785
     Eigenvalues ---    0.04958   0.05074   0.05395   0.05781   0.06432
     Eigenvalues ---    0.07353   0.08125   0.08981   0.10468   0.12130
     Eigenvalues ---    0.12316   0.12675   0.12836   0.13509   0.13643
     Eigenvalues ---    0.14251   0.14687   0.15844   0.16194   0.17150
     Eigenvalues ---    0.17393   0.19263   0.19947   0.21325   0.22348
     Eigenvalues ---    0.23763   0.24869   0.25730   0.27047   0.27179
     Eigenvalues ---    0.28600   0.30077   0.30230   0.31034   0.31206
     Eigenvalues ---    0.31256   0.31334   0.31587   0.31945   0.32026
     Eigenvalues ---    0.32656   0.34487   0.35686   0.36267   0.36499
     Eigenvalues ---    0.37584   0.37804   0.48168   0.52839   0.53381
     Eigenvalues ---    0.61805   0.76511   1.32910
 Eigenvalue     1 is  -8.94D-03 should be greater than     0.000000 Eigenvector:
                          D85       A49       A60       D43       A63
   1                    0.61086  -0.23560   0.21694   0.20178  -0.16796
                          A56       D29       A34       A53       D47
   1                   -0.16496  -0.16487  -0.15465   0.15448   0.14138
 Eigenvalue     2 is  -4.28D-03 should be greater than     0.000000 Eigenvector:
                          D41       D47       D40       D39       D42
   1                    0.30295   0.28629   0.25280   0.24711   0.22947
                          D52       D26       D20       D23       D32
   1                    0.22797  -0.19550  -0.19103  -0.19007  -0.18043
 Eigenvalue     3 is  -1.28D-03 should be greater than     0.000000 Eigenvector:
                          D29       D28       D47       D38       D41
   1                    0.37001   0.25452  -0.22448   0.22069   0.21258
                          D26       D17       D23       D85       D52
   1                    0.18643  -0.18565   0.18467   0.18341  -0.17521
 RFO step:  Lambda=-4.38636850D-01 EMin=-8.94043279D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.350
 Iteration  1 RMS(Cart)=  0.04209482 RMS(Int)=  0.00582212
 Iteration  2 RMS(Cart)=  0.00546350 RMS(Int)=  0.00224758
 Iteration  3 RMS(Cart)=  0.00018710 RMS(Int)=  0.00224051
 Iteration  4 RMS(Cart)=  0.00000253 RMS(Int)=  0.00224050
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00224050
 ITry= 1 IFail=0 DXMaxC= 2.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89580  -0.00558   0.00000  -0.00328  -0.00328   2.89252
    R2        2.09932  -0.01809   0.00000  -0.00841  -0.00841   2.09091
    R3        2.09937  -0.01655   0.00000  -0.00757  -0.00757   2.09181
    R4        2.09990  -0.01520   0.00000  -0.00723  -0.00723   2.09267
    R5        2.87661   0.01179   0.00000   0.00498   0.00634   2.88295
    R6        2.76663   0.01667   0.00000   0.00619   0.00507   2.77170
    R7        2.10218  -0.02476   0.00000  -0.01014  -0.01014   2.09203
    R8        2.30726  -0.01232   0.00000   0.00098   0.00089   2.30816
    R9        2.55757  -0.04686   0.00000  -0.02270  -0.02270   2.53487
   R10        4.36934   0.07506   0.00000   0.02953   0.02801   4.39736
   R11        3.11846   0.25328   0.00000   0.08500   0.08385   3.20230
   R12        3.21387   0.11831   0.00000   0.04310   0.04612   3.25999
   R13        1.82447  -0.00718   0.00000  -0.00242  -0.00242   1.82205
   R14        1.97796  -0.02771   0.00000  -0.01270  -0.01270   1.96526
   R15        1.97689  -0.00789   0.00000  -0.00013   0.00143   1.97833
   R16        4.03089   0.05160   0.00000  -0.01542  -0.01673   4.01416
   R17        2.53560   0.10371   0.00000   0.05303   0.05393   2.58954
   R18        2.09908  -0.01743   0.00000  -0.00793  -0.00793   2.09115
   R19        1.97708  -0.03090   0.00000  -0.01340  -0.01340   1.96367
   R20        2.10014  -0.01682   0.00000  -0.00784  -0.00784   2.09230
   R21        2.89628  -0.00215   0.00000  -0.00167  -0.00167   2.89460
   R22        2.09779  -0.01665   0.00000  -0.00741  -0.00741   2.09039
   R23        2.76919   0.03128   0.00000  -0.00184  -0.00445   2.76473
   R24        1.97742   0.00932   0.00000  -0.01390  -0.01508   1.96234
   R25        2.30872   0.02339   0.00000  -0.00050  -0.00055   2.30817
   R26        3.00048   0.19914   0.00000   0.06116   0.06433   3.06481
   R27        2.86500   0.01432   0.00000  -0.01188  -0.01435   2.85065
   R28        2.10338  -0.01376   0.00000  -0.00529  -0.00529   2.09809
   R29        3.37274   0.04160   0.00000   0.04812   0.05008   3.42282
   R30        2.55218  -0.05584   0.00000  -0.02255  -0.02255   2.52963
   R31        1.82750  -0.00823   0.00000  -0.00317  -0.00317   1.82433
   R32        2.98735   0.67525   0.00000   0.12718   0.12718   3.11453
    A1        1.91444  -0.00230   0.00000  -0.00135  -0.00135   1.91309
    A2        1.92637   0.00064   0.00000   0.00008   0.00008   1.92644
    A3        1.93508   0.00423   0.00000   0.00204   0.00204   1.93712
    A4        1.88513   0.00029   0.00000   0.00040   0.00040   1.88553
    A5        1.89054  -0.00104   0.00000  -0.00058  -0.00058   1.88996
    A6        1.91124  -0.00196   0.00000  -0.00064  -0.00064   1.91061
    A7        1.98769  -0.00242   0.00000  -0.00040  -0.00046   1.98724
    A8        1.90433   0.00316   0.00000   0.00246   0.00244   1.90677
    A9        1.86847   0.00063   0.00000   0.00320   0.00322   1.87169
   A10        1.92574   0.00066   0.00000  -0.00479  -0.00470   1.92104
   A11        1.88038   0.00022   0.00000   0.00174   0.00172   1.88210
   A12        1.89426  -0.00238   0.00000  -0.00209  -0.00213   1.89213
   A13        2.07043   0.03071   0.00000   0.00490   0.00628   2.07671
   A14        2.14734  -0.00749   0.00000  -0.00097  -0.00058   2.14676
   A15        1.32289   0.00655   0.00000  -0.00725  -0.00782   1.31507
   A16        2.06540  -0.02323   0.00000  -0.00395  -0.00572   2.05968
   A17        2.72580   0.00011   0.00000   0.01378   0.01416   2.73996
   A18        2.78447  -0.00195   0.00000  -0.00764  -0.00982   2.77465
   A19        2.16461  -0.03038   0.00000  -0.01691  -0.01691   2.14770
   A20        1.92058  -0.00720   0.00000   0.00191   0.00108   1.92166
   A21        1.91901   0.04438   0.00000   0.02888   0.02880   1.94781
   A22        1.44924   0.01332   0.00000   0.00648   0.00620   1.45545
   A23        1.89781  -0.00854   0.00000   0.01084   0.01059   1.90840
   A24        1.85908  -0.00371   0.00000  -0.01710  -0.01692   1.84215
   A25        1.89716   0.00026   0.00000  -0.00015  -0.00015   1.89701
   A26        1.92100  -0.00235   0.00000  -0.00255  -0.00255   1.91846
   A27        1.88155  -0.00025   0.00000   0.00023   0.00023   1.88179
   A28        1.92632   0.00083   0.00000  -0.00002  -0.00002   1.92631
   A29        1.90064  -0.00101   0.00000   0.00008   0.00008   1.90072
   A30        1.93613   0.00246   0.00000   0.00238   0.00238   1.93850
   A31        1.90764  -0.00889   0.00000  -0.00450  -0.00464   1.90300
   A32        1.86557  -0.00615   0.00000  -0.00578  -0.00673   1.85883
   A33        1.90504   0.01618   0.00000  -0.00778  -0.00393   1.90111
   A34        2.08669  -0.00566   0.00000   0.05427   0.05533   2.14202
   A35        1.91118  -0.00102   0.00000   0.00559   0.00491   1.91609
   A36        1.92305  -0.01046   0.00000   0.00483   0.00586   1.92891
   A37        1.90171   0.00322   0.00000  -0.00101  -0.00151   1.90020
   A38        1.93497   0.01556   0.00000  -0.01310  -0.01480   1.92018
   A39        1.90053  -0.00439   0.00000   0.00364   0.00519   1.90571
   A40        1.89187  -0.00301   0.00000   0.00013   0.00046   1.89234
   A41        1.79287   0.00971   0.00000   0.06471   0.06780   1.86067
   A42        2.10376  -0.00241   0.00000  -0.00061  -0.00019   2.10357
   A43        2.07454  -0.00237   0.00000  -0.00843  -0.00874   2.06580
   A44        2.10483   0.00481   0.00000   0.00914   0.00899   2.11381
   A45        2.12924  -0.02716   0.00000  -0.01694  -0.01694   2.11230
   A46        1.16582  -0.01328   0.00000  -0.00246  -0.00196   1.16386
   A47        1.57306  -0.00903   0.00000   0.01957   0.01971   1.59276
   A48        1.58744   0.02475   0.00000   0.00887   0.00752   1.59496
   A49        2.84777   0.01245   0.00000   0.09805   0.10221   2.94998
   A50        1.73429   0.00647   0.00000   0.03652   0.03790   1.77219
   A51        1.70038  -0.02561   0.00000  -0.00703  -0.00616   1.69422
   A52        2.10571  -0.02173   0.00000   0.01624   0.01671   2.12241
   A53        2.82370   0.00521   0.00000  -0.05426  -0.06451   2.75918
   A54        1.73825   0.01964   0.00000   0.04673   0.04869   1.78693
   A55        2.74641   0.01071   0.00000   0.00528   0.00435   2.75076
   A56        1.73993   0.02334   0.00000   0.08720   0.08772   1.82764
   A57        1.71701  -0.01315   0.00000   0.00693   0.00663   1.72365
   A58        1.34081   0.01913   0.00000   0.05749   0.05982   1.40063
   A59        1.66672  -0.01411   0.00000  -0.03125  -0.03145   1.63527
   A60        1.79681  -0.03416   0.00000  -0.09285  -0.09349   1.70332
   A61        1.55369   0.01778   0.00000   0.01149   0.01238   1.56607
   A62        1.25332  -0.00503   0.00000   0.00398   0.00904   1.26236
   A63        3.18783  -0.05083   0.00000   0.04658   0.04849   3.23632
   A64        3.16050   0.01571   0.00000   0.02844   0.02722   3.18772
   A65        2.98334   0.00625   0.00000   0.02542   0.02867   3.01202
   A66        3.05858  -0.00650   0.00000   0.01413   0.01258   3.07117
    D1        3.11128  -0.00101   0.00000   0.00075   0.00073   3.11201
    D2       -1.01190   0.00054   0.00000  -0.00391  -0.00388  -1.01577
    D3        1.03482  -0.00027   0.00000  -0.00333  -0.00334   1.03149
    D4        1.03621  -0.00034   0.00000   0.00105   0.00102   1.03723
    D5       -3.08697   0.00122   0.00000  -0.00361  -0.00358  -3.09055
    D6       -1.04025   0.00041   0.00000  -0.00303  -0.00304  -1.04329
    D7       -1.08472  -0.00113   0.00000   0.00044   0.00041  -1.08431
    D8        1.07528   0.00043   0.00000  -0.00422  -0.00419   1.07109
    D9        3.12200  -0.00038   0.00000  -0.00364  -0.00365   3.11835
   D10       -3.09762  -0.00223   0.00000  -0.00872  -0.00866  -3.10628
   D11        0.03734  -0.00356   0.00000  -0.01166  -0.01193   0.02541
   D12        2.89877  -0.00380   0.00000   0.00112   0.00129   2.90006
   D13        1.03719  -0.00514   0.00000  -0.00798  -0.00791   1.02928
   D14       -2.11104  -0.00646   0.00000  -0.01092  -0.01119  -2.12222
   D15        0.75040  -0.00670   0.00000   0.00187   0.00204   0.75243
   D16       -1.02795  -0.00277   0.00000  -0.00379  -0.00373  -1.03169
   D17        2.10700  -0.00410   0.00000  -0.00673  -0.00700   2.10000
   D18       -1.31475  -0.00433   0.00000   0.00606   0.00622  -1.30853
   D19       -1.16865   0.00413   0.00000  -0.02432  -0.02430  -1.19295
   D20        3.02455  -0.00867   0.00000  -0.05703  -0.05699   2.96756
   D21       -3.00280   0.00329   0.00000  -0.00829  -0.00839  -3.01119
   D22        1.02758   0.00374   0.00000  -0.02642  -0.02642   1.00116
   D23       -1.06240  -0.00905   0.00000  -0.05913  -0.05911  -1.12152
   D24       -0.80657   0.00290   0.00000  -0.01039  -0.01052  -0.81709
   D25        3.08420   0.00297   0.00000  -0.02832  -0.02828   3.05592
   D26        0.99422  -0.00982   0.00000  -0.06103  -0.06097   0.93325
   D27        1.25005   0.00213   0.00000  -0.01229  -0.01238   1.23767
   D28       -0.20545   0.01477   0.00000   0.05856   0.05891  -0.14654
   D29        2.94246   0.01598   0.00000   0.06135   0.06200   3.00446
   D30        0.00605  -0.00065   0.00000  -0.00255  -0.00211   0.00394
   D31        3.14103  -0.00179   0.00000  -0.00545  -0.00531   3.13571
   D32       -2.40986   0.00176   0.00000  -0.01592  -0.01650  -2.42636
   D33       -0.49780   0.00463   0.00000  -0.00592  -0.00588  -0.50368
   D34       -0.50533   0.00154   0.00000   0.01394   0.01265  -0.49269
   D35        2.71927   0.00804   0.00000  -0.00019   0.00007   2.71933
   D36        0.17134   0.00544   0.00000   0.02269   0.01825   0.18959
   D37        1.16306  -0.01415   0.00000  -0.01381  -0.01463   1.14843
   D38        2.03251   0.00047   0.00000   0.00291   0.00388   2.03639
   D39        2.02498  -0.00262   0.00000   0.02278   0.02240   2.04738
   D40       -1.03360   0.00388   0.00000   0.00864   0.00982  -1.02378
   D41        2.70165   0.00128   0.00000   0.03152   0.02801   2.72966
   D42       -2.58981  -0.01831   0.00000  -0.00498  -0.00488  -2.59469
   D43       -0.68291   0.02802   0.00000  -0.07721  -0.08189  -0.76480
   D44        2.36567   0.01943   0.00000  -0.03987  -0.04279   2.32288
   D45        0.50622  -0.00577   0.00000   0.00431   0.00466   0.51088
   D46        0.58032  -0.00348   0.00000   0.01525   0.01601   0.59633
   D47        0.70334   0.00828   0.00000   0.02194   0.02262   0.72596
   D48       -2.45210  -0.01247   0.00000  -0.04629  -0.05245  -2.50454
   D49       -1.18071  -0.01698   0.00000  -0.03247  -0.03382  -1.21453
   D50       -1.39440  -0.00198   0.00000   0.00008   0.00145  -1.39296
   D51       -1.32031   0.00032   0.00000   0.01103   0.01280  -1.30751
   D52       -1.19728   0.01208   0.00000   0.01772   0.01941  -1.17787
   D53        1.93047  -0.00867   0.00000  -0.05052  -0.05566   1.87481
   D54       -3.08133  -0.01319   0.00000  -0.03669  -0.03703  -3.11836
   D55        1.02853  -0.00546   0.00000   0.00296   0.00399   1.03253
   D56       -3.12199   0.00648   0.00000  -0.00657  -0.00745  -3.12944
   D57       -1.04848  -0.00145   0.00000  -0.00416  -0.00432  -1.05280
   D58       -1.06553  -0.00481   0.00000   0.00477   0.00581  -1.05972
   D59        1.06713   0.00713   0.00000  -0.00476  -0.00563   1.06150
   D60        3.14064  -0.00080   0.00000  -0.00234  -0.00250   3.13814
   D61        3.10942  -0.00573   0.00000   0.00311   0.00415   3.11356
   D62       -1.04110   0.00622   0.00000  -0.00642  -0.00730  -1.04840
   D63        1.03240  -0.00171   0.00000  -0.00400  -0.00416   1.02824
   D64       -1.04618   0.00135   0.00000  -0.03554  -0.03532  -1.08149
   D65        3.11149   0.00499   0.00000  -0.03678  -0.03625   3.07525
   D66        1.03157   0.00204   0.00000  -0.03131  -0.03112   1.00045
   D67       -3.08090   0.00459   0.00000  -0.02167  -0.02250  -3.10340
   D68        1.07677   0.00823   0.00000  -0.02291  -0.02342   1.05334
   D69       -1.00316   0.00528   0.00000  -0.01744  -0.01829  -1.02146
   D70        2.78262  -0.01069   0.00000  -0.01353  -0.01321   2.76941
   D71       -1.43925  -0.01607   0.00000  -0.02619  -0.02442  -1.46367
   D72       -0.40673  -0.00426   0.00000  -0.02644  -0.02703  -0.43376
   D73        2.72373  -0.00123   0.00000  -0.01535  -0.01635   2.70738
   D74       -2.92796  -0.00120   0.00000  -0.01608  -0.01761  -2.94557
   D75       -3.10897  -0.01312   0.00000  -0.03207  -0.03393   3.14028
   D76        0.04662   0.00770   0.00000   0.03644   0.03882   0.08544
   D77       -1.19391   0.00515   0.00000   0.02048   0.02047  -1.17344
   D78       -2.07591   0.00642   0.00000  -0.00280  -0.00387  -2.07978
   D79        1.07701   0.00338   0.00000  -0.01396  -0.01473   1.06227
   D80        0.04264   0.00843   0.00000  -0.00120  -0.00361   0.03903
   D81       -3.08763   0.00539   0.00000  -0.01237  -0.01448  -3.10211
   D82        2.12776   0.01046   0.00000  -0.00448  -0.00576   2.12200
   D83       -1.00251   0.00742   0.00000  -0.01564  -0.01662  -1.01913
   D84       -2.82191  -0.00371   0.00000  -0.01953  -0.02078  -2.84269
   D85        1.28940  -0.02735   0.00000  -0.25132  -0.23003   1.05937
   D86       -2.20516  -0.00419   0.00000   0.01592   0.01446  -2.19069
   D87       -2.12332  -0.00337   0.00000  -0.02173  -0.02533  -2.14865
   D88        0.93097  -0.01220   0.00000  -0.01084  -0.01420   0.91677
   D89        2.40760   0.01778   0.00000   0.03532   0.03247   2.44007
   D90       -3.11168  -0.00159   0.00000  -0.01159  -0.01142  -3.12310
   D91        0.01877   0.00139   0.00000  -0.00056  -0.00073   0.01804
         Item               Value     Threshold  Converged?
 Maximum Force            0.675249     0.000450     NO 
 RMS     Force            0.057645     0.000300     NO 
 Maximum Displacement     0.210279     0.001800     NO 
 RMS     Displacement     0.046171     0.001200     NO 
 Predicted change in Energy=-1.417706D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 15:53:27 2021, MaxMem=  4294967296 cpu:        13.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.355476    5.177987    0.112221
      2          6           0       -9.169933    4.262863   -0.203914
      3          1           0      -11.300441    4.613075    0.001892
      4          1           0      -10.382189    6.031416   -0.592230
      5          1           0      -10.297175    5.558228    1.150654
      6          6           0       -7.814452    4.957979   -0.120809
      7          8           0       -6.806406    4.323764   -0.391900
      8          8           0       -7.673904    6.245664    0.227695
      9          1           0       -8.419710    6.814398    0.451243
     10          7           0       -9.198331    3.105965    0.697224
     11          1           0       -9.302385    3.901008   -1.241743
     12          1           0       -8.993468    3.406630    1.671477
     13          1           0       -8.507485    2.374700    0.407482
     14          1           0       -4.097665   -0.860702    0.233234
     15          1           0       -6.516491   -0.420288    0.429228
     16          6           0       -3.975586    0.192069   -0.085053
     17          7           0       -6.381061    0.578413    0.176149
     18          1           0       -3.745758    0.807768    0.806004
     19          8           0       -5.829488    2.991567   -0.769394
     20          6           0       -5.259988    0.686199   -0.757684
     21          1           0       -3.118452    0.237510   -0.782835
     22          1           0       -7.250199    0.881372   -0.304619
     23          6           0       -5.102379    2.115846   -1.212471
     24          8           0       -4.167827    2.457860   -2.107766
     25          1           0       -5.464734    0.055312   -1.648042
     26          1           0       -3.582561    1.794471   -2.494244
     27         29           0       -7.308936    2.687307   -0.178645
     28         17           0       -7.819140    2.274370   -1.690443
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530656   0.000000
     3  H    1.106461   2.168887   0.000000
     4  H    1.106936   2.179022   1.791050   0.000000
     5  H    1.107395   2.187121   1.794299   1.807977   0.000000
     6  C    2.561154   1.525589   3.505158   2.822725   2.853214
     7  O    3.685068   2.371772   4.520522   3.967672   4.011089
     8  O    2.888615   2.521089   3.983478   2.837778   2.864606
     9  H    2.557336   2.739051   3.653265   2.356527   2.364744
    10  N    2.444276   1.466720   2.678382   3.409175   2.725188
    11  H    2.138433   1.107056   2.458840   2.475173   3.075638
    12  H    2.724711   2.069147   3.092757   3.733955   2.569101
    13  H    3.370559   2.092319   3.602142   4.229126   3.726948
    14  H    8.697161   7.222874   9.049626   9.363649   8.970967
    15  H    6.795511   5.419734   6.957264   7.590222   7.110321
    16  C    8.099462   6.600509   8.556071   8.683303   8.383622
    17  N    6.079156   4.636531   6.364680   6.806957   6.409693
    18  H    7.954151   6.509937   8.497069   8.560594   8.099797
    19  O    5.103161   3.618637   5.758081   5.477149   5.498597
    20  C    6.848131   5.327931   7.244610   7.405111   7.263035
    21  H    8.808175   7.291024   9.311622   9.293414   9.142345
    22  H    5.317650   3.889730   5.515797   6.034487   5.768437
    23  C    6.223065   4.708700   6.791671   6.602483   6.664852
    24  O    7.114382   5.648340   7.744016   7.327035   7.602531
    25  H    7.297923   5.789429   7.586235   7.810885   7.840106
    26  H    8.007135   6.523595   8.587252   8.234336   8.516877
    27  Cu   3.945820   2.438508   4.435457   4.560592   4.351872
    28  Cl   4.256006   2.826396   4.522498   4.678748   4.999621
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221423   0.000000
     8  O    1.341395   2.197760   0.000000
     9  H    2.034668   3.084947   0.964188   0.000000
    10  N    2.452398   2.896642   3.521654   3.797267   0.000000
    11  H    2.141874   2.670368   3.210702   3.483269   2.098217
    12  H    2.647462   3.143549   3.447589   3.664841   1.039971
    13  H    2.726301   2.707680   3.963779   4.440782   1.046885
    14  H    6.913530   5.882752   7.955499   8.811060   6.478158
    15  H    5.559946   4.823311   6.768688   7.480870   4.438304
    16  C    6.119809   5.017829   7.100801   7.993316   6.031568
    17  N    4.617726   3.811988   5.813074   6.566527   3.820608
    18  H    5.885364   4.812980   6.733163   7.619140   5.918116
    19  O    2.868366   1.694586   3.871074   4.776322   3.676025
    20  C    5.017868   3.969520   6.140490   7.000013   4.845882
    21  H    6.691302   5.518271   7.607314   8.537081   6.883570
    22  H    4.119575   3.471979   5.407265   6.094251   3.122134
    23  C    4.077350   2.907224   5.073679   5.987406   4.626456
    24  O    4.847315   3.658947   5.665193   6.603519   5.796031
    25  H    5.647102   4.647329   6.835151   7.669689   5.361577
    26  H    5.792225   4.605470   6.630321   7.567931   6.591082
    27  Cu   2.326982   1.725111   3.600030   4.320123   2.124202
    28  Cl   3.108944   2.629042   4.412655   5.055627   2.880047
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.970976   0.000000
    13  H    2.383575   1.702570   0.000000
    14  H    7.206841   6.651883   5.472175   0.000000
    15  H    5.406195   4.724817   3.431688   2.466394   0.000000
    16  C    6.593099   6.212724   5.054164   1.106588   2.663769
    17  N    4.645879   4.130313   2.793177   2.699668   1.039131
    18  H    6.681131   5.919594   5.028731   1.798804   3.054021
    19  O    3.620941   4.017574   2.989520   4.341019   3.680953
    20  C    5.187513   5.219238   3.841209   2.173894   2.052285
    21  H    7.202281   7.112157   5.918286   1.788107   3.667215
    22  H    3.769333   3.649777   2.077952   3.641783   1.664685
    23  C    4.563739   5.012370   3.779682   3.458230   3.335695
    24  O    5.403365   6.202391   5.016574   4.061780   4.498477
    25  H    5.448121   5.890883   4.343164   2.499432   2.376434
    26  H    6.222752   7.016424   5.745569   3.841148   4.696786
    27  Cu   2.564583   2.603464   1.370323   4.803153   3.264142
    28  Cl   2.246620   3.736785   2.210243   5.232455   3.667571
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.450265   0.000000
    18  H    1.107199   2.719218   0.000000
    19  O    3.426727   2.649829   3.404818   0.000000
    20  C    1.531759   1.463033   2.180090   2.374698   0.000000
    21  H    1.106184   3.417672   1.800865   3.864547   2.188180
    22  H    3.353571   1.038423   3.676957   2.585993   2.050439
    23  C    2.498330   2.434542   2.761473   1.221430   1.508497
    24  O    3.043375   3.694183   3.375055   2.199363   2.480790
    25  H    2.163145   2.107359   3.089241   3.086529   1.110259
    26  H    2.919994   4.054800   3.448457   3.075195   2.656628
    27  Cu   4.164877   2.331151   4.147100   1.621829   2.921970
    28  Cl   4.656840   2.903188   4.997560   2.306820   3.153028
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.208870   0.000000
    23  C    2.765628   2.638419   0.000000
    24  O    2.790445   3.903546   1.338624   0.000000
    25  H    2.507353   2.382236   2.137013   2.768673   0.000000
    26  H    2.359756   4.368041   2.013969   0.965395   2.698761
    27  Cu   4.891494   1.811276   2.502850   3.693335   3.533781
    28  Cl   5.202790   2.045640   2.763037   3.679662   3.235621
                   26         27         28
    26  H    0.000000
    27  Cu   4.477168   0.000000
    28  Cl   4.338779   1.648138   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.61D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.030308   -0.508070    0.170441
      2          6           0        2.506454   -0.371642    0.216954
      3          1           0        4.327273   -1.495002    0.572973
      4          1           0        4.506433    0.273394    0.793279
      5          1           0        4.403983   -0.430058   -0.869081
      6          6           0        1.992049    0.975841   -0.280137
      7          8           0        0.791667    1.199366   -0.248605
      8          8           0        2.800495    1.940426   -0.744176
      9          1           0        3.758384    1.843698   -0.796624
     10          7           0        1.899733   -1.458997   -0.558170
     11          1           0        2.199241   -0.482619    1.274723
     12          1           0        2.103385   -1.333339   -1.570234
     13          1           0        0.863484   -1.502197   -0.415733
     14          1           0       -4.535040   -1.102134   -1.216105
     15          1           0       -2.445274   -2.336937   -0.778793
     16          6           0       -3.974238   -0.168875   -1.018458
     17          7           0       -1.919913   -1.450658   -0.643522
     18          1           0       -3.592428    0.226003   -1.979802
     19          8           0       -0.866843    0.909127   -0.056962
     20          6           0       -2.813729   -0.450586   -0.059216
     21          1           0       -4.679652    0.564498   -0.584638
     22          1           0       -1.159528   -1.658696    0.032392
     23          6           0       -2.049751    0.816883    0.233056
     24          8           0       -2.645571    1.865198    0.814389
     25          1           0       -3.223841   -0.841190    0.895725
     26          1           0       -3.574822    1.828737    1.073523
     27         29           0        0.104007   -0.382038   -0.200731
     28         17           0       -0.035946   -0.657747    1.418143
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2026344      0.3833534      0.3433408
 Leave Link  202 at Mon Jul 26 15:53:27 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1754.2554536909 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2005
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.89D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     122
 GePol: Fraction of low-weight points (<1% of avg)   =       6.08%
 GePol: Cavity surface area                          =    268.725 Ang**2
 GePol: Cavity volume                                =    282.638 Ang**3
 Leave Link  301 at Mon Jul 26 15:53:27 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  3.18D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  7.94D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 15:53:28 2021, MaxMem=  4294967296 cpu:        18.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 15:53:29 2021, MaxMem=  4294967296 cpu:         2.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999695   -0.024637   -0.001466   -0.000303 Ang=  -2.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7566 S= 0.5033
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.57632899239    
 Leave Link  401 at Mon Jul 26 15:53:32 2021, MaxMem=  4294967296 cpu:        45.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12060075.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   2003.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.94D-15 for   1817    479.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2003.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.37D-12 for   1856   1853.
 E= -2746.97714915947    
 DIIS: error= 1.38D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.97714915947     IErMin= 1 ErrMin= 1.38D-02
 ErrMax= 1.38D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-01 BMatP= 3.62D-01
 IDIUse=3 WtCom= 8.62D-01 WtEn= 1.38D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=2.22D-02 MaxDP=2.61D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.06D-02    CP:  1.18D+00
 E= -2744.19624456247     Delta-E=        2.780904597003 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.95D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.97714915947     IErMin= 1 ErrMin= 1.38D-02
 ErrMax= 6.95D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.52D+01 BMatP= 3.62D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.991D+00 0.902D-02
 Coeff:      0.991D+00 0.902D-02
 Gap=     0.209 Goal=   None    Shift=    0.000
 Gap=     0.109 Goal=   None    Shift=    0.000
 RMSDP=5.32D-02 MaxDP=9.18D+00 DE= 2.78D+00 OVMax= 4.46D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.35D-03    CP:  9.67D-01  6.39D-02
 E= -2746.98651308917     Delta-E=       -2.790268526701 Rises=F Damp=F
 DIIS: error= 2.49D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2746.98651308917     IErMin= 3 ErrMin= 2.49D-03
 ErrMax= 2.49D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-02 BMatP= 3.62D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-01 0.221D-01 0.958D+00
 Coeff:      0.204D-01 0.221D-01 0.958D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.237 Goal=   None    Shift=    0.000
 RMSDP=8.50D-04 MaxDP=9.20D-02 DE=-2.79D+00 OVMax= 1.75D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.74D-04    CP:  9.74D-01  8.15D-02  1.04D+00
 E= -2746.98866486341     Delta-E=       -0.002151774236 Rises=F Damp=F
 DIIS: error= 7.73D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2746.98866486341     IErMin= 4 ErrMin= 7.73D-04
 ErrMax= 7.73D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-03 BMatP= 2.17D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-02 0.254D-02 0.277D+00 0.723D+00
 Coeff:     -0.313D-02 0.254D-02 0.277D+00 0.723D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.242 Goal=   None    Shift=    0.000
 RMSDP=5.33D-04 MaxDP=8.26D-02 DE=-2.15D-03 OVMax= 4.68D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.76D-04    CP:  9.65D-01  7.71D-02  1.06D+00  7.94D-01
 E= -2746.98901673461     Delta-E=       -0.000351871206 Rises=F Damp=F
 DIIS: error= 3.15D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2746.98901673461     IErMin= 5 ErrMin= 3.15D-04
 ErrMax= 3.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-04 BMatP= 2.43D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-02-0.105D-02 0.962D-01 0.256D+00 0.651D+00
 Coeff:     -0.150D-02-0.105D-02 0.962D-01 0.256D+00 0.651D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.243 Goal=   None    Shift=    0.000
 RMSDP=1.16D-04 MaxDP=1.05D-02 DE=-3.52D-04 OVMax= 4.35D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.37D-05    CP:  9.66D-01  7.70D-02  1.06D+00  7.92D-01  8.40D-01
 E= -2746.98914741424     Delta-E=       -0.000130679625 Rises=F Damp=F
 DIIS: error= 2.28D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2746.98914741424     IErMin= 6 ErrMin= 2.28D-04
 ErrMax= 2.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-04 BMatP= 4.66D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-03-0.909D-03 0.305D-01-0.577D-01 0.119D+00 0.910D+00
 Coeff:     -0.451D-03-0.909D-03 0.305D-01-0.577D-01 0.119D+00 0.910D+00
 Gap=     0.315 Goal=   None    Shift=    0.000
 Gap=     0.244 Goal=   None    Shift=    0.000
 RMSDP=1.09D-04 MaxDP=1.44D-02 DE=-1.31D-04 OVMax= 6.01D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.59D-05    CP:  9.65D-01  7.59D-02  1.06D+00  7.63D-01  9.69D-01
                    CP:  1.58D+00
 E= -2746.98923106577     Delta-E=       -0.000083651528 Rises=F Damp=F
 DIIS: error= 1.37D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2746.98923106577     IErMin= 7 ErrMin= 1.37D-04
 ErrMax= 1.37D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.28D-05 BMatP= 1.74D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.285D-03-0.771D-04-0.102D-01-0.183D+00-0.315D+00 0.428D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.285D-03-0.771D-04-0.102D-01-0.183D+00-0.315D+00 0.428D+00
 Coeff:      0.108D+01
 Gap=     0.315 Goal=   None    Shift=    0.000
 Gap=     0.245 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=1.20D-02 DE=-8.37D-05 OVMax= 9.23D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.21D-05    CP:  9.64D-01  7.50D-02  1.06D+00  7.23D-01  1.10D+00
                    CP:  2.35D+00  1.68D+00
 E= -2746.98931489655     Delta-E=       -0.000083830781 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2746.98931489655     IErMin= 8 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-05 BMatP= 7.28D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.145D-03 0.668D-04-0.742D-02-0.451D-01-0.116D+00-0.104D+00
 Coeff-Com:  0.377D+00 0.895D+00
 Coeff:      0.145D-03 0.668D-04-0.742D-02-0.451D-01-0.116D+00-0.104D+00
 Coeff:      0.377D+00 0.895D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=5.19D-05 MaxDP=2.99D-03 DE=-8.38D-05 OVMax= 7.00D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.98D-05    CP:  9.64D-01  7.49D-02  1.06D+00  7.13D-01  1.15D+00
                    CP:  2.64D+00  1.95D+00  1.57D+00
 E= -2746.98935405648     Delta-E=       -0.000039159929 Rises=F Damp=F
 DIIS: error= 8.54D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2746.98935405648     IErMin= 9 ErrMin= 8.54D-05
 ErrMax= 8.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-05 BMatP= 1.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.739D-05 0.396D-04 0.696D-02 0.523D-01 0.887D-01-0.238D+00
 Coeff-Com: -0.389D+00 0.472D+00 0.101D+01
 Coeff:      0.739D-05 0.396D-04 0.696D-02 0.523D-01 0.887D-01-0.238D+00
 Coeff:     -0.389D+00 0.472D+00 0.101D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=6.26D-05 MaxDP=3.99D-03 DE=-3.92D-05 OVMax= 8.38D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.70D-05    CP:  9.64D-01  7.48D-02  1.05D+00  6.97D-01  1.20D+00
                    CP:  2.97D+00  2.37D+00  2.40D+00  1.67D+00
 E= -2746.98939180453     Delta-E=       -0.000037748051 Rises=F Damp=F
 DIIS: error= 6.60D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2746.98939180453     IErMin=10 ErrMin= 6.60D-05
 ErrMax= 6.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.17D-06 BMatP= 1.63D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03-0.911D-04 0.116D-01 0.437D-01 0.117D+00 0.371D-01
 Coeff-Com: -0.464D+00-0.462D+00 0.448D-01 0.167D+01
 Coeff:     -0.136D-03-0.911D-04 0.116D-01 0.437D-01 0.117D+00 0.371D-01
 Coeff:     -0.464D+00-0.462D+00 0.448D-01 0.167D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=9.04D-05 MaxDP=5.62D-03 DE=-3.77D-05 OVMax= 1.34D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.76D-05    CP:  9.64D-01  7.48D-02  1.05D+00  6.82D-01  1.27D+00
                    CP:  3.00D+00  2.84D+00  3.00D+00  2.97D+00  2.32D+00
 E= -2746.98943375215     Delta-E=       -0.000041947621 Rises=F Damp=F
 DIIS: error= 3.74D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2746.98943375215     IErMin=11 ErrMin= 3.74D-05
 ErrMax= 3.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-06 BMatP= 8.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-03-0.785D-04-0.118D-03-0.218D-01-0.985D-02 0.211D+00
 Coeff-Com:  0.103D+00-0.450D+00-0.816D+00 0.570D+00 0.141D+01
 Coeff:     -0.116D-03-0.785D-04-0.118D-03-0.218D-01-0.985D-02 0.211D+00
 Coeff:      0.103D+00-0.450D+00-0.816D+00 0.570D+00 0.141D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=8.32D-05 MaxDP=5.56D-03 DE=-4.19D-05 OVMax= 1.30D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.71D-05    CP:  9.63D-01  7.50D-02  1.05D+00  6.72D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.17D+00
 E= -2746.98945689338     Delta-E=       -0.000023141230 Rises=F Damp=F
 DIIS: error= 2.02D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2746.98945689338     IErMin=12 ErrMin= 2.02D-05
 ErrMax= 2.02D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.28D-06 BMatP= 3.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-05-0.246D-05-0.442D-02-0.199D-01-0.386D-01 0.374D-01
 Coeff-Com:  0.188D+00 0.818D-01-0.246D+00-0.509D+00 0.418D+00 0.109D+01
 Coeff:      0.289D-05-0.246D-05-0.442D-02-0.199D-01-0.386D-01 0.374D-01
 Coeff:      0.188D+00 0.818D-01-0.246D+00-0.509D+00 0.418D+00 0.109D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=3.90D-05 MaxDP=2.82D-03 DE=-2.31D-05 OVMax= 6.26D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  9.63D-01  7.50D-02  1.04D+00  6.70D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.68D+00  1.52D+00
 E= -2746.98946264641     Delta-E=       -0.000005753029 Rises=F Damp=F
 DIIS: error= 1.38D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2746.98946264641     IErMin=13 ErrMin= 1.38D-05
 ErrMax= 1.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.19D-07 BMatP= 1.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.339D-04 0.870D-05-0.109D-02-0.263D-03-0.904D-02-0.521D-01
 Coeff-Com:  0.267D-01 0.190D+00 0.146D+00-0.366D+00-0.262D+00 0.402D+00
 Coeff-Com:  0.925D+00
 Coeff:      0.339D-04 0.870D-05-0.109D-02-0.263D-03-0.904D-02-0.521D-01
 Coeff:      0.267D-01 0.190D+00 0.146D+00-0.366D+00-0.262D+00 0.402D+00
 Coeff:      0.925D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=1.19D-03 DE=-5.75D-06 OVMax= 2.41D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.54D-06    CP:  9.63D-01  7.50D-02  1.04D+00  6.70D-01  1.38D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.89D+00  1.69D+00  1.35D+00
 E= -2746.98946426696     Delta-E=       -0.000001620556 Rises=F Damp=F
 DIIS: error= 9.81D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2746.98946426696     IErMin=14 ErrMin= 9.81D-06
 ErrMax= 9.81D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-07 BMatP= 6.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-05-0.516D-05 0.382D-02 0.113D-01 0.223D-01-0.210D-01
 Coeff-Com: -0.126D+00-0.159D-01 0.128D+00 0.294D+00-0.254D+00-0.652D+00
 Coeff-Com:  0.294D-01 0.158D+01
 Coeff:     -0.560D-05-0.516D-05 0.382D-02 0.113D-01 0.223D-01-0.210D-01
 Coeff:     -0.126D+00-0.159D-01 0.128D+00 0.294D+00-0.254D+00-0.652D+00
 Coeff:      0.294D-01 0.158D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=1.29D-03 DE=-1.62D-06 OVMax= 2.46D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.74D-06    CP:  9.63D-01  7.50D-02  1.04D+00  6.69D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.87D+00  1.79D+00  2.09D+00
 E= -2746.98946555325     Delta-E=       -0.000001286293 Rises=F Damp=F
 DIIS: error= 6.05D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2746.98946555325     IErMin=15 ErrMin= 6.05D-06
 ErrMax= 6.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-07 BMatP= 3.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.165D-04-0.578D-05 0.184D-02 0.179D-02 0.625D-02 0.155D-01
 Coeff-Com: -0.390D-01-0.646D-01-0.408D-01 0.207D+00 0.674D-01-0.317D+00
 Coeff-Com: -0.445D+00 0.290D+00 0.132D+01
 Coeff:     -0.165D-04-0.578D-05 0.184D-02 0.179D-02 0.625D-02 0.155D-01
 Coeff:     -0.390D-01-0.646D-01-0.408D-01 0.207D+00 0.674D-01-0.317D+00
 Coeff:     -0.445D+00 0.290D+00 0.132D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=8.91D-04 DE=-1.29D-06 OVMax= 1.65D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.95D-06    CP:  9.63D-01  7.50D-02  1.04D+00  6.68D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  2.12D+00  2.90D+00  2.07D+00
 E= -2746.98946605116     Delta-E=       -0.000000497902 Rises=F Damp=F
 DIIS: error= 3.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2746.98946605116     IErMin=16 ErrMin= 3.50D-06
 ErrMax= 3.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-05-0.203D-05-0.474D-03-0.316D-02-0.576D-02 0.955D-02
 Coeff-Com:  0.297D-01-0.404D-02-0.553D-01-0.473D-01 0.106D+00 0.122D+00
 Coeff-Com: -0.167D+00-0.465D+00 0.479D+00 0.100D+01
 Coeff:     -0.356D-05-0.203D-05-0.474D-03-0.316D-02-0.576D-02 0.955D-02
 Coeff:      0.297D-01-0.404D-02-0.553D-01-0.473D-01 0.106D+00 0.122D+00
 Coeff:     -0.167D+00-0.465D+00 0.479D+00 0.100D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=5.44D-06 MaxDP=4.32D-04 DE=-4.98D-07 OVMax= 8.13D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  9.63D-01  7.51D-02  1.04D+00  6.67D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00  2.25D+00  3.00D+00  2.65D+00
                    CP:  1.42D+00
 E= -2746.98946615320     Delta-E=       -0.000000102043 Rises=F Damp=F
 DIIS: error= 1.64D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2746.98946615320     IErMin=17 ErrMin= 1.64D-06
 ErrMax= 1.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.12D-09 BMatP= 3.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-05-0.281D-06-0.596D-03-0.119D-02-0.296D-02-0.103D-02
 Coeff-Com:  0.185D-01 0.169D-01-0.940D-02-0.690D-01 0.197D-01 0.122D+00
 Coeff-Com:  0.503D-01-0.233D+00-0.158D+00 0.351D+00 0.897D+00
 Coeff:      0.135D-05-0.281D-06-0.596D-03-0.119D-02-0.296D-02-0.103D-02
 Coeff:      0.185D-01 0.169D-01-0.940D-02-0.690D-01 0.197D-01 0.122D+00
 Coeff:      0.503D-01-0.233D+00-0.158D+00 0.351D+00 0.897D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.69D-06 MaxDP=1.23D-04 DE=-1.02D-07 OVMax= 2.37D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.95D-07    CP:  9.63D-01  7.51D-02  1.04D+00  6.67D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  2.30D+00  3.00D+00  2.84D+00
                    CP:  1.55D+00  1.24D+00
 E= -2746.98946616671     Delta-E=       -0.000000013515 Rises=F Damp=F
 DIIS: error= 9.58D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2746.98946616671     IErMin=18 ErrMin= 9.58D-07
 ErrMax= 9.58D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-09 BMatP= 8.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-06 0.337D-06 0.249D-04 0.541D-03 0.906D-03-0.129D-02
 Coeff-Com: -0.434D-02 0.214D-02 0.777D-02 0.362D-02-0.162D-01-0.991D-02
 Coeff-Com:  0.366D-01 0.639D-01-0.109D+00-0.167D+00 0.113D+00 0.108D+01
 Coeff:      0.133D-06 0.337D-06 0.249D-04 0.541D-03 0.906D-03-0.129D-02
 Coeff:     -0.434D-02 0.214D-02 0.777D-02 0.362D-02-0.162D-01-0.991D-02
 Coeff:      0.366D-01 0.639D-01-0.109D+00-0.167D+00 0.113D+00 0.108D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=4.86D-07 MaxDP=3.44D-05 DE=-1.35D-08 OVMax= 3.51D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  9.63D-01  7.51D-02  1.04D+00  6.67D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  2.30D+00  3.00D+00  2.86D+00
                    CP:  1.57D+00  1.33D+00  1.29D+00
 E= -2746.98946617004     Delta-E=       -0.000000003329 Rises=F Damp=F
 DIIS: error= 6.14D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2746.98946617004     IErMin=19 ErrMin= 6.14D-07
 ErrMax= 6.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.38D-10 BMatP= 2.04D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.390D-07-0.736D-07 0.176D-03 0.350D-03 0.910D-03 0.684D-03
 Coeff-Com: -0.733D-02-0.645D-02 0.387D-02 0.256D-01-0.856D-02-0.435D-01
 Coeff-Com: -0.132D-01 0.841D-01 0.492D-01-0.142D+00-0.317D+00 0.458D-01
 Coeff-Com:  0.133D+01
 Coeff:     -0.390D-07-0.736D-07 0.176D-03 0.350D-03 0.910D-03 0.684D-03
 Coeff:     -0.733D-02-0.645D-02 0.387D-02 0.256D-01-0.856D-02-0.435D-01
 Coeff:     -0.132D-01 0.841D-01 0.492D-01-0.142D+00-0.317D+00 0.458D-01
 Coeff:      0.133D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=4.44D-07 MaxDP=2.28D-05 DE=-3.33D-09 OVMax= 5.01D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.37D-07    CP:  9.63D-01  7.51D-02  1.04D+00  6.67D-01  1.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.05D+00  2.31D+00  3.00D+00  2.89D+00
                    CP:  1.61D+00  1.41D+00  1.45D+00  1.42D+00
 E= -2746.98946617192     Delta-E=       -0.000000001873 Rises=F Damp=F
 DIIS: error= 3.00D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98946617192     IErMin=20 ErrMin= 3.00D-07
 ErrMax= 3.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.17D-10 BMatP= 7.38D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.633D-07-0.675D-07 0.413D-05-0.136D-03-0.201D-03 0.749D-03
 Coeff-Com:  0.855D-03-0.180D-02-0.181D-02 0.105D-02 0.405D-02 0.733D-03
 Coeff-Com: -0.127D-01-0.152D-01 0.379D-01 0.450D-01-0.521D-01-0.371D+00
 Coeff-Com:  0.109D+00 0.126D+01
 Coeff:     -0.633D-07-0.675D-07 0.413D-05-0.136D-03-0.201D-03 0.749D-03
 Coeff:      0.855D-03-0.180D-02-0.181D-02 0.105D-02 0.405D-02 0.733D-03
 Coeff:     -0.127D-01-0.152D-01 0.379D-01 0.450D-01-0.521D-01-0.371D+00
 Coeff:      0.109D+00 0.126D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=2.87D-07 MaxDP=3.16D-05 DE=-1.87D-09 OVMax= 1.89D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2746.98946617203     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98946617203     IErMin=20 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-11 BMatP= 2.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-06-0.454D-04-0.955D-04-0.210D-03 0.723D-04 0.187D-02
 Coeff-Com:  0.819D-03-0.115D-02-0.549D-02 0.279D-02 0.102D-01-0.784D-03
 Coeff-Com: -0.228D-01-0.131D-02 0.446D-01 0.622D-01-0.102D+00-0.291D+00
 Coeff-Com:  0.280D+00 0.102D+01
 Coeff:     -0.131D-06-0.454D-04-0.955D-04-0.210D-03 0.723D-04 0.187D-02
 Coeff:      0.819D-03-0.115D-02-0.549D-02 0.279D-02 0.102D-01-0.784D-03
 Coeff:     -0.228D-01-0.131D-02 0.446D-01 0.622D-01-0.102D+00-0.291D+00
 Coeff:      0.280D+00 0.102D+01
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=7.56D-06 DE=-1.18D-10 OVMax= 8.99D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.16D-07    CP:  1.00D+00
 E= -2746.98946617217     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 4.39D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2746.98946617217     IErMin=20 ErrMin= 4.39D-08
 ErrMax= 4.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.00D-11 BMatP= 5.14D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-04-0.541D-05-0.236D-04-0.141D-03 0.364D-03 0.569D-03
 Coeff-Com:  0.148D-03-0.190D-02-0.929D-04 0.319D-02 0.262D-02-0.379D-02
 Coeff-Com: -0.889D-02 0.307D-02 0.299D-01 0.491D-01-0.115D+00-0.169D+00
 Coeff-Com:  0.324D+00 0.886D+00
 Coeff:     -0.182D-04-0.541D-05-0.236D-04-0.141D-03 0.364D-03 0.569D-03
 Coeff:      0.148D-03-0.190D-02-0.929D-04 0.319D-02 0.262D-02-0.379D-02
 Coeff:     -0.889D-02 0.307D-02 0.299D-01 0.491D-01-0.115D+00-0.169D+00
 Coeff:      0.324D+00 0.886D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=2.93D-06 DE=-1.36D-10 OVMax= 2.48D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.58D-08    CP:  1.00D+00  1.20D+00
 E= -2746.98946617215     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2746.98946617217     IErMin=20 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-12 BMatP= 1.00D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.357D-05 0.111D-04-0.278D-04-0.148D-03 0.228D-05 0.164D-03
 Coeff-Com:  0.314D-03-0.365D-03-0.600D-03 0.725D-03 0.257D-02-0.186D-02
 Coeff-Com: -0.719D-02-0.365D-02 0.312D-01 0.281D-01-0.964D-01-0.133D+00
 Coeff-Com:  0.216D+00 0.964D+00
 Coeff:      0.357D-05 0.111D-04-0.278D-04-0.148D-03 0.228D-05 0.164D-03
 Coeff:      0.314D-03-0.365D-03-0.600D-03 0.725D-03 0.257D-02-0.186D-02
 Coeff:     -0.719D-02-0.365D-02 0.312D-01 0.281D-01-0.964D-01-0.133D+00
 Coeff:      0.216D+00 0.964D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=1.86D-08 MaxDP=2.15D-06 DE= 1.82D-11 OVMax= 1.09D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.30D+00  1.10D+00
 E= -2746.98946617216     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 1.21D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2746.98946617217     IErMin=20 ErrMin= 1.21D-08
 ErrMax= 1.21D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.49D-13 BMatP= 2.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.435D-06 0.307D-06-0.413D-04-0.268D-04 0.320D-04 0.138D-03
 Coeff-Com: -0.624D-04-0.249D-03-0.146D-03 0.505D-03 0.737D-03-0.120D-02
 Coeff-Com: -0.413D-02-0.295D-02 0.232D-01 0.967D-02-0.832D-01-0.120D+00
 Coeff-Com:  0.206D+00 0.972D+00
 Coeff:      0.435D-06 0.307D-06-0.413D-04-0.268D-04 0.320D-04 0.138D-03
 Coeff:     -0.624D-04-0.249D-03-0.146D-03 0.505D-03 0.737D-03-0.120D-02
 Coeff:     -0.413D-02-0.295D-02 0.232D-01 0.967D-02-0.832D-01-0.120D+00
 Coeff:      0.206D+00 0.972D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.246 Goal=   None    Shift=    0.000
 RMSDP=7.65D-09 MaxDP=5.17D-07 DE=-1.27D-11 OVMax= 4.54D-07

 Error on total polarization charges =  0.01285
 SCF Done:  E(UBHandHLYP) =  -2746.98946617     A.U. after   24 cycles
            NFock= 24  Conv=0.76D-08     -V/T= 2.0017
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7563 S= 0.5031
 <L.S>= 0.000000000000E+00
 KE= 2.742230005655D+03 PE=-1.001593062448D+04 EE= 2.772455698966D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7563,   after     0.7500
 Leave Link  502 at Mon Jul 26 15:57:20 2021, MaxMem=  4294967296 cpu:      3637.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.90567593D+02


 **** Warning!!: The largest beta MO coefficient is  0.90915803D+02

 Leave Link  801 at Mon Jul 26 15:57:21 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 15:57:21 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 15:57:21 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     194
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:02:02 2021, MaxMem=  4294967296 cpu:      4486.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.40D+02 2.13D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 1.18D+01 4.16D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 5.82D-01 8.98D-02.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 7.27D-03 1.00D-02.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 7.90D-05 9.54D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 9.69D-07 6.29D-05.
     83 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 9.95D-09 6.28D-06.
     45 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 8.23D-11 4.24D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 7.18D-13 4.57D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 9.15D-15 4.39D-09.
      2 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 8.58D-16 2.55D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   640 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      164.94 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:21:07 2021, MaxMem=  4294967296 cpu:     18310.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     194
 Leave Link  701 at Mon Jul 26 16:21:15 2021, MaxMem=  4294967296 cpu:       127.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:21:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:25:06 2021, MaxMem=  4294967296 cpu:      3672.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.29066409D-01-7.40320277D-01-1.06597405D+00
 Polarizability= 2.02102058D+02-2.57761849D+00 1.49803014D+02
                -9.29794651D+00-1.66838993D+00 1.42927305D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.005127092    0.004686374    0.004418998
      2        6          -0.037300669    0.025519604    0.000222493
      3        1           0.013587040    0.007166643    0.001407143
      4        1          -0.000146652   -0.010620786    0.009314677
      5        1          -0.002983601   -0.003481342   -0.012402014
      6        6          -0.009125085    0.067276865    0.003503608
      7        8          -0.096230894    0.286670467    0.063283261
      8        8           0.006147460   -0.022180650   -0.008302600
      9        1          -0.004975343   -0.014597575   -0.004234004
     10        7           0.007109404    0.013665953    0.021592122
     11        1           0.003491833    0.009533168    0.018337077
     12        1          -0.005238884   -0.012083703   -0.019921713
     13        1          -0.103139068   -0.022498615    0.049760466
     14        1           0.000681641    0.014123505   -0.004620042
     15        1           0.003971431    0.025863788   -0.001839797
     16        6           0.011896684   -0.001776686    0.004579514
     17        7          -0.011911997   -0.018644088   -0.000024760
     18        1          -0.002696548   -0.008433567   -0.011281929
     19        8           0.299299591   -0.120908756   -0.091867030
     20        6           0.000751654   -0.021178076   -0.008948418
     21        1          -0.010423220   -0.001450887    0.009749984
     22        1           0.024400565   -0.045518276    0.008769782
     23        6           0.043540876   -0.025609830   -0.023989985
     24        8          -0.024865812    0.004804670    0.022160723
     25        1           0.006902623    0.010581404    0.005564464
     26        1          -0.009479063   -0.004905594    0.010006425
     27       29           0.086487565    0.015192869    0.412276538
     28       17          -0.184624439   -0.151196877   -0.457514982
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.457514982 RMS     0.090335298
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:25:06 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.514699978 RMS     0.045092810
 Search for a local minimum.
 Step number   2 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45093D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.43D-01 DEPred=-1.42D-01 R= 1.01D+00
 TightC=F SS=  1.41D+00  RLast= 4.49D-01 DXNew= 5.0454D-01 1.3470D+00
 Trust test= 1.01D+00 RLast= 4.49D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.615 exceeds DXMaxT=   0.505 but not scaled.
 Quintic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 1 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 2 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 3 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 4 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 5 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 6 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 7 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 8 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry= 9 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04480954 RMS(Int)=  0.03609218
 Iteration  2 RMS(Cart)=  0.00072724 RMS(Int)=  0.03560280
 Iteration  3 RMS(Cart)=  0.00068559 RMS(Int)=  0.03514266
 Iteration  4 RMS(Cart)=  0.00065126 RMS(Int)=  0.03470667
 Iteration  5 RMS(Cart)=  0.00062200 RMS(Int)=  0.03429130
 Iteration  6 RMS(Cart)=  0.00059643 RMS(Int)=  0.03389397
 Iteration  7 RMS(Cart)=  0.00057369 RMS(Int)=  0.03351270
 Iteration  8 RMS(Cart)=  0.00055317 RMS(Int)=  0.03314593
 Iteration  9 RMS(Cart)=  0.00053445 RMS(Int)=  0.03279239
 Iteration 10 RMS(Cart)=  0.00051723 RMS(Int)=  0.03245103
 Iteration 11 RMS(Cart)=  0.00050126 RMS(Int)=  0.03212097
 Iteration 12 RMS(Cart)=  0.00048637 RMS(Int)=  0.03180142
 Iteration 13 RMS(Cart)=  0.00047242 RMS(Int)=  0.03149174
 Iteration 14 RMS(Cart)=  0.00045929 RMS(Int)=  0.03119133
 Iteration 15 RMS(Cart)=  0.00044689 RMS(Int)=  0.03089966
 Iteration 16 RMS(Cart)=  0.00043515 RMS(Int)=  0.03061628
 Iteration 17 RMS(Cart)=  0.00042401 RMS(Int)=  0.03034076
 Iteration 18 RMS(Cart)=  0.00041340 RMS(Int)=  0.03007272
 Iteration 19 RMS(Cart)=  0.00040328 RMS(Int)=  0.02981180
 Iteration 20 RMS(Cart)=  0.00039361 RMS(Int)=  0.02955768
 Iteration 21 RMS(Cart)=  0.00038436 RMS(Int)=  0.02931006
 Iteration 22 RMS(Cart)=  0.00037550 RMS(Int)=  0.02906866
 Iteration 23 RMS(Cart)=  0.00036700 RMS(Int)=  0.02883324
 Iteration 24 RMS(Cart)=  0.00035882 RMS(Int)=  0.02860354
 Iteration 25 RMS(Cart)=  0.00035097 RMS(Int)=  0.02837934
 Iteration 26 RMS(Cart)=  0.00034340 RMS(Int)=  0.02816045
 Iteration 27 RMS(Cart)=  0.00033611 RMS(Int)=  0.02794664
 Iteration 28 RMS(Cart)=  0.00032908 RMS(Int)=  0.02773775
 Iteration 29 RMS(Cart)=  0.00032230 RMS(Int)=  0.02753359
 Iteration 30 RMS(Cart)=  0.00031575 RMS(Int)=  0.02733399
 Iteration 31 RMS(Cart)=  0.00030942 RMS(Int)=  0.02713881
 Iteration 32 RMS(Cart)=  0.00030329 RMS(Int)=  0.02694789
 Iteration 33 RMS(Cart)=  0.00029737 RMS(Int)=  0.02676108
 Iteration 34 RMS(Cart)=  0.00029163 RMS(Int)=  0.02657826
 Iteration 35 RMS(Cart)=  0.00028607 RMS(Int)=  0.02639929
 Iteration 36 RMS(Cart)=  0.00028069 RMS(Int)=  0.02622406
 Iteration 37 RMS(Cart)=  0.00027547 RMS(Int)=  0.02605244
 Iteration 38 RMS(Cart)=  0.00027040 RMS(Int)=  0.02588433
 Iteration 39 RMS(Cart)=  0.00026548 RMS(Int)=  0.02571961
 Iteration 40 RMS(Cart)=  0.00026071 RMS(Int)=  0.02555819
 Iteration 41 RMS(Cart)=  0.00025607 RMS(Int)=  0.02539997
 Iteration 42 RMS(Cart)=  0.00025156 RMS(Int)=  0.02524485
 Iteration 43 RMS(Cart)=  0.00024718 RMS(Int)=  0.02509275
 Iteration 44 RMS(Cart)=  0.00024292 RMS(Int)=  0.02494357
 Iteration 45 RMS(Cart)=  0.00023878 RMS(Int)=  0.02479724
 Iteration 46 RMS(Cart)=  0.00023475 RMS(Int)=  0.02465367
 Iteration 47 RMS(Cart)=  0.00023082 RMS(Int)=  0.02451280
 Iteration 48 RMS(Cart)=  0.00022700 RMS(Int)=  0.02437454
 Iteration 49 RMS(Cart)=  0.00022328 RMS(Int)=  0.02423882
 Iteration 50 RMS(Cart)=  0.00021965 RMS(Int)=  0.02410558
 Iteration 51 RMS(Cart)=  0.00021612 RMS(Int)=  0.02397476
 Iteration 52 RMS(Cart)=  0.00021268 RMS(Int)=  0.02384628
 Iteration 53 RMS(Cart)=  0.00020932 RMS(Int)=  0.02372009
 Iteration 54 RMS(Cart)=  0.00020604 RMS(Int)=  0.02359613
 Iteration 55 RMS(Cart)=  0.00020285 RMS(Int)=  0.02347434
 Iteration 56 RMS(Cart)=  0.00019973 RMS(Int)=  0.02335466
 Iteration 57 RMS(Cart)=  0.00019669 RMS(Int)=  0.02323705
 Iteration 58 RMS(Cart)=  0.00019372 RMS(Int)=  0.02312145
 Iteration 59 RMS(Cart)=  0.00019082 RMS(Int)=  0.02300782
 Iteration 60 RMS(Cart)=  0.00018798 RMS(Int)=  0.02289610
 Iteration 61 RMS(Cart)=  0.00018522 RMS(Int)=  0.02278625
 Iteration 62 RMS(Cart)=  0.00018251 RMS(Int)=  0.02267822
 Iteration 63 RMS(Cart)=  0.00017987 RMS(Int)=  0.02257198
 Iteration 64 RMS(Cart)=  0.00017729 RMS(Int)=  0.02246747
 Iteration 65 RMS(Cart)=  0.00017476 RMS(Int)=  0.02236467
 Iteration 66 RMS(Cart)=  0.00017229 RMS(Int)=  0.02226352
 Iteration 67 RMS(Cart)=  0.00016988 RMS(Int)=  0.02216399
 Iteration 68 RMS(Cart)=  0.00016751 RMS(Int)=  0.02206604
 Iteration 69 RMS(Cart)=  0.00016520 RMS(Int)=  0.02196965
 Iteration 70 RMS(Cart)=  0.00016294 RMS(Int)=  0.02187477
 Iteration 71 RMS(Cart)=  0.00016073 RMS(Int)=  0.02178136
 Iteration 72 RMS(Cart)=  0.00015856 RMS(Int)=  0.02168941
 Iteration 73 RMS(Cart)=  0.00015644 RMS(Int)=  0.02159886
 Iteration 74 RMS(Cart)=  0.00015436 RMS(Int)=  0.02150971
 Iteration 75 RMS(Cart)=  0.00015232 RMS(Int)=  0.02142190
 Iteration 76 RMS(Cart)=  0.00015033 RMS(Int)=  0.02133542
 Iteration 77 RMS(Cart)=  0.00014838 RMS(Int)=  0.02125024
 Iteration 78 RMS(Cart)=  0.00014647 RMS(Int)=  0.02116633
 Iteration 79 RMS(Cart)=  0.00014459 RMS(Int)=  0.02108366
 Iteration 80 RMS(Cart)=  0.00014275 RMS(Int)=  0.02100220
 Iteration 81 RMS(Cart)=  0.00014095 RMS(Int)=  0.02092194
 Iteration 82 RMS(Cart)=  0.00013918 RMS(Int)=  0.02084284
 Iteration 83 RMS(Cart)=  0.00013745 RMS(Int)=  0.02076489
 Iteration 84 RMS(Cart)=  0.00013575 RMS(Int)=  0.02068805
 Iteration 85 RMS(Cart)=  0.00013409 RMS(Int)=  0.02061232
 Iteration 86 RMS(Cart)=  0.00013245 RMS(Int)=  0.02053765
 Iteration 87 RMS(Cart)=  0.00013085 RMS(Int)=  0.02046404
 Iteration 88 RMS(Cart)=  0.00012927 RMS(Int)=  0.02039147
 Iteration 89 RMS(Cart)=  0.00012773 RMS(Int)=  0.02031990
 Iteration 90 RMS(Cart)=  0.00012621 RMS(Int)=  0.02024933
 Iteration 91 RMS(Cart)=  0.00012473 RMS(Int)=  0.02017973
 Iteration 92 RMS(Cart)=  0.00012327 RMS(Int)=  0.02011108
 Iteration 93 RMS(Cart)=  0.00012183 RMS(Int)=  0.02004337
 Iteration 94 RMS(Cart)=  0.00012042 RMS(Int)=  0.01997658
 Iteration 95 RMS(Cart)=  0.00011904 RMS(Int)=  0.01991068
 Iteration 96 RMS(Cart)=  0.00011768 RMS(Int)=  0.01984567
 Iteration 97 RMS(Cart)=  0.00011635 RMS(Int)=  0.01978153
 Iteration 98 RMS(Cart)=  0.00011504 RMS(Int)=  0.01971824
 Iteration 99 RMS(Cart)=  0.00011375 RMS(Int)=  0.01965578
 Iteration100 RMS(Cart)=  0.00011248 RMS(Int)=  0.01959414
 New curvilinear step not converged.
 ITry=10 IFail=1 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01891946 RMS(Int)=  0.05255669 XScale=  5.08403317
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01895539 RMS(Int)=  0.04023410 XScale=  2.56094214
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01905003 RMS(Int)=  0.02859732 XScale=  1.70244066
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01913825 RMS(Int)=  0.01920643 XScale=  1.26376272
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01952721 RMS(Int)=  0.35989105 XScale=  0.18166182
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00390544 RMS(Int)=  0.01700409 XScale=  1.23478172
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00463568 RMS(Int)=  0.08098851 XScale=  0.64113559
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00370854 RMS(Int)=  0.03414745 XScale=  0.98844433
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00074171 RMS(Int)=  0.01602359 XScale=  1.22278933
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00070674 RMS(Int)=  0.01552962 XScale=  1.20999557
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00068803 RMS(Int)=  0.01521980 XScale=  1.19840004
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00068114 RMS(Int)=  0.01495252 XScale=  1.18826257
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00068191 RMS(Int)=  0.01469835 XScale=  1.17886514
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00068632 RMS(Int)=  0.01445302 XScale=  1.16941956
 RedQX1 iteration     4 Try  7 RMS(Cart)=  0.00069021 RMS(Int)=  0.01422707 XScale=  1.16046169
 RedQX1 iteration     4 Try  8 RMS(Cart)=  0.00069748 RMS(Int)=  0.39822366 XScale=  0.16479039
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00050219 RMS(Int)=  0.39883005 XScale=  0.16454855
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00010044 RMS(Int)=  0.01417879 XScale=  1.15828125
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00009962 RMS(Int)=  0.01422239 XScale=  1.15904564
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00010236 RMS(Int)=  0.31267938 XScale=  0.20227725
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00010072 RMS(Int)=  0.28698840 XScale=  0.21946610
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00002014 RMS(Int)=  0.01414092 XScale=  1.15681903
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00001965 RMS(Int)=  0.01414505 XScale=  1.15710440
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00001978 RMS(Int)=  0.01412856 XScale=  1.15633191
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00001967 RMS(Int)=  0.01417172 XScale=  1.15757130
 RedQX1 iteration     8 Try  5 RMS(Cart)=  0.00002004 RMS(Int)=  0.36859897 XScale=  0.17273168
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00001991 RMS(Int)=  0.36735131 XScale=  0.17329746
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000398 RMS(Int)=  0.01411888 XScale=  1.15586190
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000390 RMS(Int)=  0.01413534 XScale=  1.15666800
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00000394 RMS(Int)=  0.01411312 XScale=  1.15527153
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00000388 RMS(Int)=  0.01501563 XScale=  1.16082112
 RedQX1 iteration    10 Try  5 RMS(Cart)=  0.00000441 RMS(Int)=  0.35652422 XScale=  0.17836558
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000440 RMS(Int)=  0.35649253 XScale=  0.17838084
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000088 RMS(Int)=  0.01865066 XScale=  1.10665404
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000080 RMS(Int)=  0.11704611 XScale=  0.52654630
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000080 RMS(Int)=  0.11703136 XScale=  0.52660250
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000016 RMS(Int)=  0.01412170 XScale=  1.15393703
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000015 RMS(Int)=  0.01412711 XScale=  1.15636121
 RedQX1 iteration    14 Try  3 RMS(Cart)=  0.00000016 RMS(Int)=  0.01412014 XScale=  1.15605321
 RedQX1 iteration    14 Try  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.01412433 XScale=  1.15624966
 RedQX1 iteration    14 Try  5 RMS(Cart)=  0.00000016 RMS(Int)=  0.01411668 XScale=  1.15584968
 RedQX1 iteration    14 Try  6 RMS(Cart)=  0.00000016 RMS(Int)=  0.01455900 XScale=  1.16007534
 RedQX1 iteration    14 Try  7 RMS(Cart)=  0.00000017 RMS(Int)=  0.37505652 XScale=  0.16986094
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000017 RMS(Int)=  0.37505614 XScale=  0.16986111
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.09046480 XScale=  0.59165752
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.01412477 XScale=  1.15626803
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89252  -0.00491  -0.00655   0.00000  -0.00493   2.88759
    R2        2.09091  -0.01540  -0.01682   0.00000  -0.01393   2.07698
    R3        2.09181  -0.01412  -0.01513   0.00000  -0.01249   2.07931
    R4        2.09267  -0.01298  -0.01445   0.00000  -0.01265   2.08002
    R5        2.88295   0.00996   0.01268   0.00000   0.01713   2.90007
    R6        2.77170   0.01427   0.01014   0.00000   0.00525   2.77695
    R7        2.09203  -0.02072  -0.02029   0.00000  -0.01789   2.07414
    R8        2.30816  -0.00959   0.00179   0.00000   0.00300   2.31115
    R9        2.53487  -0.03845  -0.04541   0.00000  -0.03959   2.49528
   R10        4.39736   0.06496   0.05603   0.00000   0.04827   4.44563
   R11        3.20230   0.21184   0.16769   0.00000   0.14796   3.35026
   R12        3.25999   0.09722   0.09224   0.00000   0.09531   3.35530
   R13        1.82205  -0.00574  -0.00485   0.00000  -0.00398   1.81807
   R14        1.96526  -0.02317  -0.02540   0.00000  -0.02134   1.94392
   R15        1.97833  -0.00691   0.00287   0.00000   0.01632   1.99465
   R16        4.01416   0.04379  -0.03345   0.00000  -0.03193   3.98223
   R17        2.58954   0.09170   0.10786   0.00000   0.09955   2.68909
   R18        2.09115  -0.01485  -0.01586   0.00000  -0.01345   2.07770
   R19        1.96367  -0.02583  -0.02681   0.00000  -0.02354   1.94014
   R20        2.09230  -0.01432  -0.01567   0.00000  -0.01366   2.07864
   R21        2.89460  -0.00192  -0.00335   0.00000  -0.00186   2.89274
   R22        2.09039  -0.01428  -0.01482   0.00000  -0.01296   2.07743
   R23        2.76473   0.02288  -0.00891   0.00000  -0.01593   2.74880
   R24        1.96234   0.00622  -0.03016   0.00000  -0.03065   1.93168
   R25        2.30817   0.01777  -0.00110   0.00000   0.00033   2.30850
   R26        3.06481   0.16017   0.12866   0.00000   0.12637   3.19119
   R27        2.85065   0.01004  -0.02870   0.00000  -0.03097   2.81967
   R28        2.09809  -0.01175  -0.01058   0.00000  -0.00909   2.08900
   R29        3.42282   0.03979   0.10015   0.00000   0.10961   3.53242
   R30        2.52963  -0.04552  -0.04510   0.00000  -0.03817   2.49146
   R31        1.82433  -0.00638  -0.00634   0.00000  -0.00425   1.82008
   R32        3.11453   0.51470   0.25435   0.00000   0.22690   3.34143
    A1        1.91309  -0.00213  -0.00271   0.00000  -0.00231   1.91077
    A2        1.92644   0.00057   0.00015   0.00000   0.00043   1.92687
    A3        1.93712   0.00383   0.00407   0.00000   0.00319   1.94031
    A4        1.88553   0.00021   0.00080   0.00000   0.00069   1.88622
    A5        1.88996  -0.00096  -0.00116   0.00000  -0.00085   1.88912
    A6        1.91061  -0.00165  -0.00128   0.00000  -0.00124   1.90936
    A7        1.98724  -0.00231  -0.00091   0.00000  -0.00110   1.98614
    A8        1.90677   0.00268   0.00487   0.00000   0.00465   1.91142
    A9        1.87169   0.00098   0.00644   0.00000   0.00536   1.87705
   A10        1.92104   0.00094  -0.00940   0.00000  -0.00830   1.91274
   A11        1.88210   0.00013   0.00345   0.00000   0.00326   1.88536
   A12        1.89213  -0.00255  -0.00425   0.00000  -0.00378   1.88836
   A13        2.07671   0.02427   0.01256   0.00000   0.01579   2.09250
   A14        2.14676  -0.00667  -0.00116   0.00000   0.00002   2.14678
   A15        1.31507   0.00532  -0.01564   0.00000  -0.01553   1.29954
   A16        2.05968  -0.01760  -0.01145   0.00000  -0.01589   2.04379
   A17        2.73996   0.00098   0.02832   0.00000   0.02625   2.76621
   A18        2.77465  -0.00253  -0.01965   0.00000  -0.02551   2.74913
   A19        2.14770  -0.02719  -0.03382   0.00000  -0.03047   2.11723
   A20        1.92166  -0.00602   0.00217   0.00000  -0.00201   1.91965
   A21        1.94781   0.03886   0.05760   0.00000   0.05109   1.99890
   A22        1.45545   0.01144   0.01240   0.00000   0.01096   1.46641
   A23        1.90840  -0.00720   0.02118   0.00000   0.01726   1.92567
   A24        1.84215  -0.00314  -0.03385   0.00000  -0.03026   1.81189
   A25        1.89701   0.00021  -0.00029   0.00000  -0.00017   1.89684
   A26        1.91846  -0.00209  -0.00509   0.00000  -0.00443   1.91403
   A27        1.88179  -0.00020   0.00046   0.00000   0.00045   1.88224
   A28        1.92631   0.00078  -0.00003   0.00000  -0.00003   1.92628
   A29        1.90072  -0.00079   0.00016   0.00000  -0.00015   1.90057
   A30        1.93850   0.00204   0.00476   0.00000   0.00427   1.94278
   A31        1.90300  -0.00684  -0.00928   0.00000  -0.00832   1.89468
   A32        1.85883  -0.00521  -0.01347   0.00000  -0.01489   1.84395
   A33        1.90111   0.01397  -0.00786   0.00000   0.00526   1.90637
   A34        2.14202  -0.00380   0.11065   0.00000   0.10036   2.24237
   A35        1.91609  -0.00034   0.00982   0.00000   0.00634   1.92243
   A36        1.92891  -0.00756   0.01172   0.00000   0.01401   1.94292
   A37        1.90020   0.00223  -0.00302   0.00000  -0.00448   1.89572
   A38        1.92018   0.01070  -0.02960   0.00000  -0.03208   1.88810
   A39        1.90571  -0.00270   0.01038   0.00000   0.01423   1.91995
   A40        1.89234  -0.00240   0.00093   0.00000   0.00227   1.89461
   A41        1.86067   0.00913   0.13560   0.00000   0.12872   1.98939
   A42        2.10357  -0.00173  -0.00038   0.00000   0.00086   2.10443
   A43        2.06580  -0.00162  -0.01749   0.00000  -0.01660   2.04920
   A44        2.11381   0.00335   0.01797   0.00000   0.01560   2.12941
   A45        2.11230  -0.02401  -0.03388   0.00000  -0.03059   2.08171
   A46        1.16386  -0.01129  -0.00392   0.00000  -0.00262   1.16124
   A47        1.59276  -0.00868   0.03942   0.00000   0.03536   1.62812
   A48        1.59496   0.02070   0.01503   0.00000   0.00851   1.60347
   A49        2.94998   0.01040   0.20441   0.00000   0.19162   3.14159
   A50        1.77219   0.00657   0.07580   0.00000   0.07132   1.84351
   A51        1.69422  -0.02196  -0.01232   0.00000  -0.00920   1.68502
   A52        2.12241  -0.01969   0.03342   0.00000   0.03084   2.15326
   A53        2.75918   0.00343  -0.12902   0.00000  -0.15154   2.60764
   A54        1.78693   0.01803   0.09737   0.00000   0.09108   1.87801
   A55        2.75076   0.00878   0.00869   0.00000   0.00348   2.75424
   A56        1.82764   0.01937   0.17543   0.00000   0.15271   1.98035
   A57        1.72365  -0.01096   0.01326   0.00000   0.01158   1.73523
   A58        1.40063   0.01688   0.11965   0.00000   0.11284   1.51347
   A59        1.63527  -0.01180  -0.06290   0.00000  -0.05520   1.58007
   A60        1.70332  -0.02868  -0.18699   0.00000  -0.16520   1.53812
   A61        1.56607   0.01455   0.02476   0.00000   0.02327   1.58934
   A62        1.26236  -0.00341   0.01808   0.00000   0.03573   1.29809
   A63        3.23632  -0.03970   0.09698   0.00000   0.08834   3.32466
   A64        3.18772   0.01202   0.05445   0.00000   0.04387   3.23159
   A65        3.01202   0.00410   0.05735   0.00000   0.06549   3.07750
   A66        3.07117  -0.00564   0.02516   0.00000   0.01632   3.08748
    D1        3.11201  -0.00098   0.00145   0.00000   0.00117   3.11318
    D2       -1.01577   0.00065  -0.00775   0.00000  -0.00690  -1.02268
    D3        1.03149  -0.00041  -0.00667   0.00000  -0.00591   1.02558
    D4        1.03723  -0.00027   0.00205   0.00000   0.00149   1.03872
    D5       -3.09055   0.00136  -0.00715   0.00000  -0.00658  -3.09713
    D6       -1.04329   0.00030  -0.00607   0.00000  -0.00559  -1.04888
    D7       -1.08431  -0.00114   0.00083   0.00000   0.00062  -1.08369
    D8        1.07109   0.00049  -0.00838   0.00000  -0.00745   1.06365
    D9        3.11835  -0.00057  -0.00730   0.00000  -0.00645   3.11190
   D10       -3.10628  -0.00359  -0.01731   0.00000  -0.01485  -3.12113
   D11        0.02541  -0.00378  -0.02386   0.00000  -0.02198   0.00343
   D12        2.90006  -0.00321   0.00259   0.00000   0.00286   2.90292
   D13        1.02928  -0.00615  -0.01583   0.00000  -0.01383   1.01545
   D14       -2.12222  -0.00635  -0.02238   0.00000  -0.02096  -2.14318
   D15        0.75243  -0.00578   0.00407   0.00000   0.00388   0.75631
   D16       -1.03169  -0.00369  -0.00746   0.00000  -0.00656  -1.03825
   D17        2.10000  -0.00388  -0.01401   0.00000  -0.01369   2.08631
   D18       -1.30853  -0.00332   0.01244   0.00000   0.01115  -1.29738
   D19       -1.19295   0.00360  -0.04860   0.00000  -0.04361  -1.23656
   D20        2.96756  -0.00929  -0.11397   0.00000  -0.10116   2.86640
   D21       -3.01119   0.00279  -0.01679   0.00000  -0.01526  -3.02646
   D22        1.00116   0.00320  -0.05285   0.00000  -0.04750   0.95366
   D23       -1.12152  -0.00969  -0.11822   0.00000  -0.10505  -1.22657
   D24       -0.81709   0.00239  -0.02104   0.00000  -0.01915  -0.83624
   D25        3.05592   0.00239  -0.05657   0.00000  -0.05043   3.00548
   D26        0.93325  -0.01050  -0.12194   0.00000  -0.10799   0.82526
   D27        1.23767   0.00158  -0.02476   0.00000  -0.02209   1.21559
   D28       -0.14654   0.01377   0.11781   0.00000   0.09823  -0.04831
   D29        3.00446   0.01391   0.12400   0.00000   0.10486   3.10933
   D30        0.00394  -0.00078  -0.00422   0.00000  -0.00200   0.00194
   D31        3.13571  -0.00074  -0.01062   0.00000  -0.00877   3.12694
   D32       -2.42636   0.00063  -0.03299   0.00000  -0.03175  -2.45810
   D33       -0.50368   0.00409  -0.01176   0.00000  -0.01011  -0.51379
   D34       -0.49269   0.00095   0.02529   0.00000   0.01713  -0.47556
   D35        2.71933   0.00660   0.00013   0.00000   0.00081   2.72015
   D36        0.18959   0.00320   0.03651   0.00000   0.02520   0.21479
   D37        1.14843  -0.01264  -0.02927   0.00000  -0.02749   1.12094
   D38        2.03639   0.00095   0.00775   0.00000   0.01096   2.04734
   D39        2.04738  -0.00219   0.04480   0.00000   0.03820   2.08558
   D40       -1.02378   0.00346   0.01964   0.00000   0.02188  -1.00190
   D41        2.72966   0.00006   0.05601   0.00000   0.04627   2.77593
   D42       -2.59469  -0.01578  -0.00976   0.00000  -0.00642  -2.60111
   D43       -0.76480   0.02301  -0.16378   0.00000  -0.16345  -0.92825
   D44        2.32288   0.01653  -0.08558   0.00000  -0.08695   2.23593
   D45        0.51088  -0.00507   0.00932   0.00000   0.00950   0.52038
   D46        0.59633  -0.00324   0.03203   0.00000   0.03024   0.62657
   D47        0.72596   0.00620   0.04525   0.00000   0.04091   0.76687
   D48       -2.50454  -0.01135  -0.10489   0.00000  -0.11667  -2.62121
   D49       -1.21453  -0.01576  -0.06764   0.00000  -0.06345  -1.27798
   D50       -1.39296  -0.00180   0.00289   0.00000   0.00818  -1.38478
   D51       -1.30751   0.00003   0.02560   0.00000   0.02891  -1.27859
   D52       -1.17787   0.00946   0.03882   0.00000   0.03958  -1.13829
   D53        1.87481  -0.00809  -0.11132   0.00000  -0.11799   1.75682
   D54       -3.11836  -0.01250  -0.07407   0.00000  -0.06478   3.10004
   D55        1.03253  -0.00359   0.00799   0.00000   0.01053   1.04306
   D56       -3.12944   0.00464  -0.01490   0.00000  -0.01635   3.13740
   D57       -1.05280  -0.00145  -0.00863   0.00000  -0.00792  -1.06072
   D58       -1.05972  -0.00302   0.01162   0.00000   0.01357  -1.04615
   D59        1.06150   0.00521  -0.01127   0.00000  -0.01331   1.04819
   D60        3.13814  -0.00088  -0.00500   0.00000  -0.00489   3.13325
   D61        3.11356  -0.00390   0.00829   0.00000   0.01093   3.12449
   D62       -1.04840   0.00433  -0.01460   0.00000  -0.01595  -1.06435
   D63        1.02824  -0.00176  -0.00833   0.00000  -0.00753   1.02071
   D64       -1.08149   0.00120  -0.07063   0.00000  -0.06200  -1.14350
   D65        3.07525   0.00390  -0.07249   0.00000  -0.06274   3.01251
   D66        1.00045   0.00208  -0.06223   0.00000  -0.05480   0.94565
   D67       -3.10340   0.00347  -0.04499   0.00000  -0.04264   3.13715
   D68        1.05334   0.00617  -0.04685   0.00000  -0.04338   1.00996
   D69       -1.02146   0.00435  -0.03659   0.00000  -0.03544  -1.05690
   D70        2.76941  -0.00997  -0.02642   0.00000  -0.02040   2.74901
   D71       -1.46367  -0.01366  -0.04884   0.00000  -0.03547  -1.49914
   D72       -0.43376  -0.00330  -0.05407   0.00000  -0.04972  -0.48348
   D73        2.70738  -0.00080  -0.03270   0.00000  -0.03141   2.67597
   D74       -2.94557  -0.00153  -0.03523   0.00000  -0.03583  -2.98141
   D75        3.14028  -0.01097  -0.06787   0.00000  -0.06435   3.07592
   D76        0.08544   0.00538   0.07763   0.00000   0.07475   0.16019
   D77       -1.17344   0.00538   0.04095   0.00000   0.03636  -1.13707
   D78       -2.07978   0.00517  -0.00773   0.00000  -0.01066  -2.09043
   D79        1.06227   0.00261  -0.02946   0.00000  -0.02981   1.03246
   D80        0.03903   0.00686  -0.00723   0.00000  -0.01492   0.02410
   D81       -3.10211   0.00430  -0.02896   0.00000  -0.03408  -3.13619
   D82        2.12200   0.00840  -0.01152   0.00000  -0.01498   2.10703
   D83       -1.01913   0.00584  -0.03325   0.00000  -0.03413  -1.05326
   D84       -2.84269  -0.00198  -0.04157   0.00000  -0.04784  -2.89053
   D85        1.05937  -0.02310  -0.46005   0.00000  -0.28813   0.77125
   D86       -2.19069  -0.00262   0.02892   0.00000   0.02874  -2.16195
   D87       -2.14865  -0.00193  -0.05065   0.00000  -0.05154  -2.20019
   D88        0.91677  -0.00849  -0.02841   0.00000  -0.02947   0.88729
   D89        2.44007   0.01576   0.06494   0.00000   0.04643   2.48650
   D90       -3.12310  -0.00161  -0.02284   0.00000  -0.01955   3.14053
   D91        0.01804   0.00090  -0.00147   0.00000  -0.00097   0.01707
         Item               Value     Threshold  Converged?
 Maximum Force            0.514700     0.000450     NO 
 RMS     Force            0.045093     0.000300     NO 
 Maximum Displacement     0.398136     0.001800     NO 
 RMS     Displacement     0.084872     0.001200     NO 
 Predicted change in Energy=-1.819247D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:25:08 2021, MaxMem=  4294967296 cpu:        30.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.370643    5.285743    0.116458
      2          6           0       -9.221952    4.329206   -0.200519
      3          1           0      -11.329002    4.764062   -0.015445
      4          1           0      -10.353338    6.146388   -0.568892
      5          1           0      -10.313916    5.644599    1.155470
      6          6           0       -7.832461    4.970488   -0.085510
      7          8           0       -6.833879    4.310343   -0.336100
      8          8           0       -7.648792    6.231703    0.259707
      9          1           0       -8.392334    6.809112    0.458059
     10          7           0       -9.299270    3.158784    0.684671
     11          1           0       -9.353002    3.985948   -1.234782
     12          1           0       -9.051191    3.427979    1.646006
     13          1           0       -8.718170    2.334557    0.373063
     14          1           0       -3.953358   -0.854951    0.233712
     15          1           0       -6.414320   -0.482935    0.407711
     16          6           0       -3.869734    0.190248   -0.097054
     17          7           0       -6.280559    0.509989    0.183493
     18          1           0       -3.654214    0.820614    0.778229
     19          8           0       -5.884109    2.880254   -0.778702
     20          6           0       -5.178895    0.627400   -0.759070
     21          1           0       -3.026030    0.255021   -0.798828
     22          1           0       -7.145879    0.809027   -0.271143
     23          6           0       -5.107778    2.045474   -1.217757
     24          8           0       -4.204510    2.454348   -2.086767
     25          1           0       -5.362606   -0.017709   -1.637766
     26          1           0       -3.578345    1.818735   -2.449487
     27         29           0       -7.449875    2.651586   -0.188951
     28         17           0       -8.013458    2.146736   -1.787096
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528048   0.000000
     3  H    1.099091   2.159401   0.000000
     4  H    1.100325   2.172069   1.780182   0.000000
     5  H    1.100701   2.182052   1.782354   1.796322   0.000000
     6  C    2.565648   1.534651   3.503330   2.823336   2.855185
     7  O    3.696608   2.391993   4.529327   3.976412   4.014434
     8  O    2.885105   2.511202   3.971602   2.829916   2.872276
     9  H    2.520129   2.696651   3.609772   2.310707   2.352648
    10  N    2.448399   1.469499   2.680837   3.407089   2.725883
    11  H    2.133286   1.097588   2.448840   2.472162   3.063949
    12  H    2.744405   2.061801   3.119929   3.740469   2.597789
    13  H    3.392051   2.135747   3.587461   4.253365   3.756986
    14  H    8.882759   7.404196   9.275532   9.519594   9.140595
    15  H    7.001069   5.604412   7.201675   7.772872   7.301552
    16  C    8.262655   6.766676   8.750263   8.816766   8.535001
    17  N    6.288172   4.835874   6.604808   6.994470   6.601283
    18  H    8.092326   6.653411   8.665049   8.663537   8.231937
    19  O    5.168818   3.684420   5.811897   5.539464   5.568287
    20  C    7.030004   5.510141   7.449078   7.567712   7.430087
    21  H    8.949260   7.439516   9.480742   9.404814   9.272547
    22  H    5.530852   4.087387   5.762482   6.234090   5.954364
    23  C    6.322754   4.814211   6.894918   6.689875   6.759422
    24  O    7.133876   5.678709   7.770684   7.330975   7.616734
    25  H    7.502289   5.987979   7.816337   8.002874   8.023676
    26  H    8.046088   6.573478   8.641307   8.256255   8.544055
    27  Cu   3.944990   2.440245   4.420439   4.559396   4.355264
    28  Cl   4.362706   2.956494   4.580608   4.791271   5.117211
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223009   0.000000
     8  O    1.320444   2.170414   0.000000
     9  H    1.997364   3.050134   0.962081   0.000000
    10  N    2.454991   2.906237   3.513901   3.768127   0.000000
    11  H    2.145272   2.694224   3.190806   3.429118   2.090786
    12  H    2.619692   3.102222   3.427742   3.643813   1.028676
    13  H    2.818315   2.820849   4.042792   4.487208   1.055522
    14  H    7.006074   5.941577   7.992345   8.859611   6.700165
    15  H    5.656342   4.868757   6.828777   7.555728   4.654220
    16  C    6.209189   5.081188   7.134966   8.035635   6.237240
    17  N    4.730414   3.875413   5.883527   6.649356   4.047210
    18  H    5.951911   4.850794   6.745770   7.642932   6.110847
    19  O    2.940352   1.772883   3.927418   4.822520   3.725905
    20  C    5.133956   4.059796   6.208584   7.072564   5.046760
    21  H    6.770984   5.582066   7.629624   8.563475   7.070089
    22  H    4.221802   3.515790   5.471759   6.171419   3.327467
    23  C    4.154706   2.981002   5.115092   6.024029   4.735747
    24  O    4.847475   3.663759   5.624716   6.555759   5.842403
    25  H    5.778562   4.753000   6.919696   7.757398   5.566070
    26  H    5.798227   4.612268   6.586544   7.518789   6.659404
    27  Cu   2.352526   1.775549   3.613599   4.311829   2.107303
    28  Cl   3.301777   2.859719   4.583595   5.188644   2.964318
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.949806   0.000000
    13  H    2.390663   1.710806   0.000000
    14  H    7.399117   6.806317   5.735487   0.000000
    15  H    5.595047   4.876649   3.639668   2.494996   0.000000
    16  C    6.765205   6.353633   5.322255   1.099472   2.680090
    17  N    4.851155   4.281356   3.050726   2.698415   1.026676
    18  H    6.822591   6.056298   5.300927   1.787037   3.074851
    19  O    3.669304   4.026117   3.107450   4.324874   3.605515
    20  C    5.378598   5.349982   4.089325   2.164468   2.029901
    21  H    7.358020   7.235153   6.172378   1.777109   3.671625
    22  H    3.986580   3.763587   2.283494   3.635366   1.632540
    23  C    4.667725   5.065863   3.955908   3.442660   3.277506
    24  O    5.438625   6.194502   5.141812   4.049587   4.442219
    25  H    5.667003   6.021758   4.564690   2.487847   2.346595
    26  H    6.286413   7.022448   5.886481   3.806414   4.637242
    27  Cu   2.548760   2.556182   1.423003   4.969917   3.354639
    28  Cl   2.341395   3.808498   2.279952   5.438584   3.780157
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.448064   0.000000
    18  H    1.099968   2.710699   0.000000
    19  O    3.429064   2.588657   3.411537   0.000000
    20  C    1.530774   1.454605   2.173769   2.360733   0.000000
    21  H    1.099327   3.409094   1.789307   3.880833   2.185194
    22  H    3.338610   1.022202   3.645962   2.477834   2.034721
    23  C    2.496115   2.386762   2.756283   1.221604   1.492107
    24  O    3.032685   3.639312   3.343668   2.171055   2.459663
    25  H    2.155390   2.106676   3.075454   3.067270   1.105451
    26  H    2.875903   3.993415   3.379372   3.038897   2.615061
    27  Cu   4.345577   2.468290   4.323765   1.688703   3.095112
    28  Cl   4.884111   3.092750   5.229006   2.467597   3.376384
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.190290   0.000000
    23  C    2.777571   2.564904   0.000000
    24  O    2.807960   3.828214   1.318426   0.000000
    25  H    2.497556   2.393994   2.120865   2.766560   0.000000
    26  H    2.339857   4.300231   1.976799   0.963147   2.686076
    27  Cu   5.068124   1.869277   2.628922   3.764704   3.685226
    28  Cl   5.424915   2.200062   2.962664   3.833081   3.425513
                   26         27         28
    26  H    0.000000
    27  Cu   4.559869   0.000000
    28  Cl   4.496285   1.768210   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.55D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.096567   -0.396051    0.079959
      2          6           0        2.572155   -0.322266    0.155152
      3          1           0        4.431169   -1.394418    0.395087
      4          1           0        4.550224    0.344898    0.755166
      5          1           0        4.452849   -0.221475   -0.946748
      6          6           0        1.998900    1.048780   -0.227950
      7          8           0        0.791344    1.237920   -0.185674
      8          8           0        2.755018    2.068046   -0.592579
      9          1           0        3.712988    1.989929   -0.634897
     10          7           0        1.987376   -1.359088   -0.706510
     11          1           0        2.281346   -0.534244    1.192069
     12          1           0        2.132172   -1.116996   -1.695752
     13          1           0        0.966985   -1.557179   -0.522962
     14          1           0       -4.659090   -0.817157   -1.356901
     15          1           0       -2.584530   -2.165677   -1.036435
     16          6           0       -4.076977    0.060410   -1.040892
     17          7           0       -2.057463   -1.307904   -0.835217
     18          1           0       -3.681725    0.562120   -1.936433
     19          8           0       -0.921259    0.843750    0.048282
     20          6           0       -2.930322   -0.383167   -0.128921
     21          1           0       -4.759067    0.747289   -0.519865
     22          1           0       -1.295473   -1.591405   -0.215626
     23          6           0       -2.111080    0.781110    0.317944
     24          8           0       -2.633922    1.785129    0.993836
     25          1           0       -3.359164   -0.874728    0.763538
     26          1           0       -3.569883    1.763868    1.220060
     27         29           0        0.163168   -0.422417   -0.221082
     28         17           0       -0.004999   -0.966320    1.452972
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1383896      0.3662755      0.3301511
 Leave Link  202 at Mon Jul 26 16:25:08 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1712.3062940947 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2034
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.70D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     113
 GePol: Fraction of low-weight points (<1% of avg)   =       5.56%
 GePol: Cavity surface area                          =    271.881 Ang**2
 GePol: Cavity volume                                =    285.544 Ang**3
 Leave Link  301 at Mon Jul 26 16:25:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.15D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.63D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:25:09 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:25:09 2021, MaxMem=  4294967296 cpu:         3.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998368   -0.057005   -0.002950   -0.001920 Ang=  -6.55 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7568 S= 0.5034
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.75095632426    
 Leave Link  401 at Mon Jul 26 16:25:12 2021, MaxMem=  4294967296 cpu:        40.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12411468.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for    567.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.70D-15 for   1619    170.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for    182.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.68D-14 for   1674   1626.
 E= -2747.13932569545    
 DIIS: error= 1.90D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.13932569545     IErMin= 1 ErrMin= 1.90D-02
 ErrMax= 1.90D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-01 BMatP= 9.32D-01
 IDIUse=3 WtCom= 8.10D-01 WtEn= 1.90D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=2.15D-02 MaxDP=2.47D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.95D-02    CP:  1.20D+00
 E= -2744.37028111688     Delta-E=        2.769044578574 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.35D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.13932569545     IErMin= 1 ErrMin= 1.90D-02
 ErrMax= 7.35D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D+01 BMatP= 9.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.972D+00 0.278D-01
 Coeff:      0.972D+00 0.278D-01
 Gap=     0.254 Goal=   None    Shift=    0.000
 Gap=     0.224 Goal=   None    Shift=    0.000
 RMSDP=5.20D-02 MaxDP=8.98D+00 DE= 2.77D+00 OVMax= 3.18D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.05D-03    CP:  9.59D-01  9.87D-02
 E= -2747.15884592962     Delta-E=       -2.788564812748 Rises=F Damp=F
 DIIS: error= 5.81D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.15884592962     IErMin= 3 ErrMin= 5.81D-03
 ErrMax= 5.81D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-01 BMatP= 9.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.468D-01 0.567D-01 0.897D+00
 Coeff:      0.468D-01 0.567D-01 0.897D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.249 Goal=   None    Shift=    0.000
 RMSDP=1.91D-03 MaxDP=1.75D-01 DE=-2.79D+00 OVMax= 2.81D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.60D-03    CP:  9.70D-01  1.42D-01  9.42D-01
 E= -2747.17240965394     Delta-E=       -0.013563724315 Rises=F Damp=F
 DIIS: error= 1.41D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17240965394     IErMin= 4 ErrMin= 1.41D-03
 ErrMax= 1.41D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.99D-03 BMatP= 1.47D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02 0.569D-02 0.221D+00 0.776D+00
 Coeff:     -0.260D-02 0.569D-02 0.221D+00 0.776D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.253 Goal=   None    Shift=    0.000
 RMSDP=7.85D-04 MaxDP=1.07D-01 DE=-1.36D-02 OVMax= 1.08D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.15D-04    CP:  9.58D-01  1.34D-01  9.47D-01  8.78D-01
 E= -2747.17358591990     Delta-E=       -0.001176265961 Rises=F Damp=F
 DIIS: error= 5.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17358591990     IErMin= 5 ErrMin= 5.01D-04
 ErrMax= 5.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-03 BMatP= 8.99D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.150D-02-0.168D-02 0.792D-01 0.294D+00 0.630D+00
 Coeff:     -0.150D-02-0.168D-02 0.792D-01 0.294D+00 0.630D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.43D-04 MaxDP=2.68D-02 DE=-1.18D-03 OVMax= 6.73D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.54D-04    CP:  9.61D-01  1.31D-01  9.54D-01  8.74D-01  7.46D-01
 E= -2747.17401469658     Delta-E=       -0.000428776683 Rises=F Damp=F
 DIIS: error= 3.20D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.17401469658     IErMin= 6 ErrMin= 3.20D-04
 ErrMax= 3.20D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.31D-04 BMatP= 1.84D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.578D-03-0.141D-02 0.332D-01 0.176D-03 0.159D+00 0.810D+00
 Coeff:     -0.578D-03-0.141D-02 0.332D-01 0.176D-03 0.159D+00 0.810D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.257 Goal=   None    Shift=    0.000
 RMSDP=1.43D-04 MaxDP=1.57D-02 DE=-4.29D-04 OVMax= 5.68D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.63D-05    CP:  9.60D-01  1.29D-01  9.60D-01  8.58D-01  7.78D-01
                    CP:  1.41D+00
 E= -2747.17418625304     Delta-E=       -0.000171556457 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.17418625304     IErMin= 7 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-04 BMatP= 5.31D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.184D-03-0.125D-03-0.229D-02-0.140D+00-0.227D+00 0.311D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.184D-03-0.125D-03-0.229D-02-0.140D+00-0.227D+00 0.311D+00
 Coeff:      0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.49D-04 MaxDP=1.41D-02 DE=-1.72D-04 OVMax= 8.61D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.67D-05    CP:  9.59D-01  1.27D-01  9.64D-01  8.34D-01  8.11D-01
                    CP:  1.98D+00  1.75D+00
 E= -2747.17433654144     Delta-E=       -0.000150288403 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.17433654144     IErMin= 8 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.95D-05 BMatP= 1.85D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-03 0.121D-03-0.648D-02-0.377D-01-0.956D-01-0.134D+00
 Coeff-Com:  0.361D+00 0.912D+00
 Coeff:      0.112D-03 0.121D-03-0.648D-02-0.377D-01-0.956D-01-0.134D+00
 Coeff:      0.361D+00 0.912D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=7.01D-05 MaxDP=6.31D-03 DE=-1.50D-04 OVMax= 6.46D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.49D-05    CP:  9.59D-01  1.26D-01  9.63D-01  8.28D-01  8.29D-01
                    CP:  2.22D+00  2.01D+00  1.47D+00
 E= -2747.17440541377     Delta-E=       -0.000068872328 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.17440541377     IErMin= 9 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.84D-05 BMatP= 3.95D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.625D-04 0.950D-04 0.489D-04 0.205D-01 0.257D-01-0.151D+00
 Coeff-Com: -0.201D+00 0.446D+00 0.860D+00
 Coeff:      0.625D-04 0.950D-04 0.489D-04 0.205D-01 0.257D-01-0.151D+00
 Coeff:     -0.201D+00 0.446D+00 0.860D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.22D-05 MaxDP=7.12D-03 DE=-6.89D-05 OVMax= 5.93D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.09D-05    CP:  9.59D-01  1.26D-01  9.62D-01  8.20D-01  8.44D-01
                    CP:  2.40D+00  2.28D+00  2.00D+00  1.59D+00
 E= -2747.17445548948     Delta-E=       -0.000050075706 Rises=F Damp=F
 DIIS: error= 8.70D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.17445548948     IErMin=10 ErrMin= 8.70D-05
 ErrMax= 8.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.54D-05 BMatP= 2.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.841D-04-0.126D-03 0.665D-02 0.279D-01 0.772D-01 0.921D-01
 Coeff-Com: -0.341D+00-0.540D+00-0.124D-01 0.169D+01
 Coeff:     -0.841D-04-0.126D-03 0.665D-02 0.279D-01 0.772D-01 0.921D-01
 Coeff:     -0.341D+00-0.540D+00-0.124D-01 0.169D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=9.86D-05 MaxDP=9.86D-03 DE=-5.01D-05 OVMax= 1.10D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  9.59D-01  1.26D-01  9.59D-01  8.14D-01  8.70D-01
                    CP:  2.63D+00  2.57D+00  2.94D+00  2.85D+00  2.12D+00
 E= -2747.17452266844     Delta-E=       -0.000067178963 Rises=F Damp=F
 DIIS: error= 6.55D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.17452266844     IErMin=11 ErrMin= 6.55D-05
 ErrMax= 6.55D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.54D-06 BMatP= 1.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03-0.161D-03 0.260D-02-0.673D-02 0.141D-01 0.178D+00
 Coeff-Com:  0.334D-01-0.558D+00-0.782D+00 0.682D+00 0.144D+01
 Coeff:     -0.130D-03-0.161D-03 0.260D-02-0.673D-02 0.141D-01 0.178D+00
 Coeff:      0.334D-01-0.558D+00-0.782D+00 0.682D+00 0.144D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.10D-04 MaxDP=9.27D-03 DE=-6.72D-05 OVMax= 1.27D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.05D-05    CP:  9.59D-01  1.27D-01  9.55D-01  8.10D-01  9.06D-01
                    CP:  2.85D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00
 E= -2747.17457046911     Delta-E=       -0.000047800668 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.17457046911     IErMin=12 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.04D-06 BMatP= 8.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-04-0.699D-05-0.265D-02-0.145D-01-0.304D-01 0.550D-02
 Coeff-Com:  0.188D+00 0.108D+00-0.250D+00-0.653D+00 0.460D+00 0.119D+01
 Coeff:     -0.129D-04-0.699D-05-0.265D-02-0.145D-01-0.304D-01 0.550D-02
 Coeff:      0.188D+00 0.108D+00-0.250D+00-0.653D+00 0.460D+00 0.119D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.71D-05 MaxDP=5.83D-03 DE=-4.78D-05 OVMax= 8.25D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  9.59D-01  1.27D-01  9.53D-01  8.10D-01  9.31D-01
                    CP:  2.97D+00  2.93D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.66D+00
 E= -2747.17458571784     Delta-E=       -0.000015248736 Rises=F Damp=F
 DIIS: error= 3.07D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.17458571784     IErMin=13 ErrMin= 3.07D-05
 ErrMax= 3.07D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-06 BMatP= 3.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-04 0.214D-04-0.161D-02-0.323D-02-0.143D-01-0.488D-01
 Coeff-Com:  0.639D-01 0.211D+00 0.100D+00-0.447D+00-0.210D+00 0.496D+00
 Coeff-Com:  0.854D+00
 Coeff:      0.273D-04 0.214D-04-0.161D-02-0.323D-02-0.143D-01-0.488D-01
 Coeff:      0.639D-01 0.211D+00 0.100D+00-0.447D+00-0.210D+00 0.496D+00
 Coeff:      0.854D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.35D-05 MaxDP=2.88D-03 DE=-1.52D-05 OVMax= 2.81D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.62D-06    CP:  9.59D-01  1.27D-01  9.52D-01  8.10D-01  9.36D-01
                    CP:  3.00D+00  2.95D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.88D+00  1.32D+00
 E= -2747.17458885751     Delta-E=       -0.000003139668 Rises=F Damp=F
 DIIS: error= 2.53D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.17458885751     IErMin=14 ErrMin= 2.53D-05
 ErrMax= 2.53D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.01D-07 BMatP= 1.25D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-05-0.489D-05 0.156D-02 0.566D-02 0.128D-01-0.229D-03
 Coeff-Com: -0.812D-01-0.250D-01 0.730D-01 0.265D+00-0.184D+00-0.461D+00
 Coeff-Com: -0.140D-01 0.141D+01
 Coeff:      0.175D-05-0.489D-05 0.156D-02 0.566D-02 0.128D-01-0.229D-03
 Coeff:     -0.812D-01-0.250D-01 0.730D-01 0.265D+00-0.184D+00-0.461D+00
 Coeff:     -0.140D-01 0.141D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.77D-05 MaxDP=1.79D-03 DE=-3.14D-06 OVMax= 2.12D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.49D-06    CP:  9.59D-01  1.27D-01  9.51D-01  8.09D-01  9.41D-01
                    CP:  3.00D+00  2.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.04D+00  1.64D+00  1.72D+00
 E= -2747.17459091395     Delta-E=       -0.000002056438 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.17459091395     IErMin=15 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-07 BMatP= 6.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04-0.145D-04 0.142D-02 0.178D-02 0.808D-02 0.224D-01
 Coeff-Com: -0.487D-01-0.890D-01-0.515D-01 0.262D+00 0.892D-01-0.326D+00
 Coeff-Com: -0.486D+00 0.107D+00 0.151D+01
 Coeff:     -0.114D-04-0.145D-04 0.142D-02 0.178D-02 0.808D-02 0.224D-01
 Coeff:     -0.487D-01-0.890D-01-0.515D-01 0.262D+00 0.892D-01-0.326D+00
 Coeff:     -0.486D+00 0.107D+00 0.151D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.71D-05 MaxDP=1.65D-03 DE=-2.06D-06 OVMax= 1.99D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.06D-06    CP:  9.59D-01  1.27D-01  9.51D-01  8.08D-01  9.45D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00  1.95D+00  2.35D+00  2.12D+00
 E= -2747.17459235648     Delta-E=       -0.000001442528 Rises=F Damp=F
 DIIS: error= 1.04D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.17459235648     IErMin=16 ErrMin= 1.04D-05
 ErrMax= 1.04D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-07 BMatP= 3.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.217D-05-0.616D-05-0.217D-03-0.252D-02-0.486D-02 0.172D-02
 Coeff-Com:  0.277D-01 0.115D-01-0.488D-01-0.867D-01 0.111D+00 0.155D+00
 Coeff-Com: -0.128D+00-0.771D+00 0.448D+00 0.129D+01
 Coeff:     -0.217D-05-0.616D-05-0.217D-03-0.252D-02-0.486D-02 0.172D-02
 Coeff:      0.277D-01 0.115D-01-0.488D-01-0.867D-01 0.111D+00 0.155D+00
 Coeff:     -0.128D+00-0.771D+00 0.448D+00 0.129D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.42D-05 MaxDP=1.44D-03 DE=-1.44D-06 OVMax= 1.60D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.52D-06    CP:  9.59D-01  1.27D-01  9.50D-01  8.07D-01  9.47D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  2.19D+00  2.84D+00  3.00D+00
                    CP:  1.87D+00
 E= -2747.17459298794     Delta-E=       -0.000000631468 Rises=F Damp=F
 DIIS: error= 4.49D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.17459298794     IErMin=17 ErrMin= 4.49D-06
 ErrMax= 4.49D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-08 BMatP= 1.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-05 0.392D-06-0.520D-03-0.120D-02-0.422D-02-0.818D-02
 Coeff-Com:  0.270D-01 0.417D-01-0.148D-03-0.130D+00 0.605D-02 0.176D+00
 Coeff-Com:  0.124D+00-0.330D+00-0.394D+00 0.493D+00 0.100D+01
 Coeff:      0.122D-05 0.392D-06-0.520D-03-0.120D-02-0.422D-02-0.818D-02
 Coeff:      0.270D-01 0.417D-01-0.148D-03-0.130D+00 0.605D-02 0.176D+00
 Coeff:      0.124D+00-0.330D+00-0.394D+00 0.493D+00 0.100D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.55D-06 MaxDP=6.04D-04 DE=-6.31D-07 OVMax= 7.33D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.83D-06    CP:  9.59D-01  1.27D-01  9.50D-01  8.07D-01  9.48D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.37D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  2.39D+00  1.60D+00
 E= -2747.17459310713     Delta-E=       -0.000000119181 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.17459310713     IErMin=18 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.39D-09 BMatP= 3.72D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.401D-06 0.600D-06-0.505D-04 0.257D-03 0.915D-04-0.154D-02
 Coeff-Com:  0.491D-03 0.693D-02 0.544D-02-0.109D-01-0.139D-01 0.111D-01
 Coeff-Com:  0.384D-01 0.565D-01-0.136D+00-0.122D+00 0.209D+00 0.956D+00
 Coeff:     -0.401D-06 0.600D-06-0.505D-04 0.257D-03 0.915D-04-0.154D-02
 Coeff:      0.491D-03 0.693D-02 0.544D-02-0.109D-01-0.139D-01 0.111D-01
 Coeff:      0.384D-01 0.565D-01-0.136D+00-0.122D+00 0.209D+00 0.956D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.30D-06 MaxDP=1.50D-04 DE=-1.19D-07 OVMax= 1.13D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.38D-07    CP:  9.59D-01  1.27D-01  9.50D-01  8.07D-01  9.49D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.38D+00  2.31D+00  3.00D+00  3.00D+00
                    CP:  2.50D+00  1.75D+00  1.14D+00
 E= -2747.17459312053     Delta-E=       -0.000000013407 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.17459312053     IErMin=19 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.20D-09 BMatP= 7.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.614D-07-0.535D-06 0.120D-03 0.218D-03 0.942D-03 0.238D-02
 Coeff-Com: -0.762D-02-0.108D-01-0.947D-03 0.342D-01-0.546D-03-0.444D-01
 Coeff-Com: -0.326D-01 0.864D-01 0.113D+00-0.152D+00-0.289D+00 0.161D-01
 Coeff-Com:  0.128D+01
 Coeff:     -0.614D-07-0.535D-06 0.120D-03 0.218D-03 0.942D-03 0.238D-02
 Coeff:     -0.762D-02-0.108D-01-0.947D-03 0.342D-01-0.546D-03-0.444D-01
 Coeff:     -0.326D-01 0.864D-01 0.113D+00-0.152D+00-0.289D+00 0.161D-01
 Coeff:      0.128D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=8.85D-07 MaxDP=6.62D-05 DE=-1.34D-08 OVMax= 8.37D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.43D-07    CP:  9.59D-01  1.27D-01  9.50D-01  8.07D-01  9.49D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.38D+00  2.32D+00  3.00D+00  3.00D+00
                    CP:  2.56D+00  1.88D+00  1.23D+00  1.57D+00
 E= -2747.17459312842     Delta-E=       -0.000000007886 Rises=F Damp=F
 DIIS: error= 1.11D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.17459312842     IErMin=20 ErrMin= 1.11D-06
 ErrMax= 1.11D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-09 BMatP= 3.20D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.193D-08-0.323D-06 0.279D-05-0.162D-03-0.229D-03 0.634D-03
 Coeff-Com:  0.105D-02-0.168D-02-0.218D-02-0.110D-02 0.611D-02 0.384D-02
 Coeff-Com: -0.107D-01-0.412D-01 0.414D-01 0.786D-01-0.387D-01-0.458D+00
 Coeff-Com: -0.152D+00 0.157D+01
 Coeff:      0.193D-08-0.323D-06 0.279D-05-0.162D-03-0.229D-03 0.634D-03
 Coeff:      0.105D-02-0.168D-02-0.218D-02-0.110D-02 0.611D-02 0.384D-02
 Coeff:     -0.107D-01-0.412D-01 0.414D-01 0.786D-01-0.387D-01-0.458D+00
 Coeff:     -0.152D+00 0.157D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.60D-07 MaxDP=4.33D-05 DE=-7.89D-09 OVMax= 6.44D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.17459313286     Delta-E=       -0.000000004442 Rises=F Damp=F
 DIIS: error= 6.03D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.17459313286     IErMin=20 ErrMin= 6.03D-07
 ErrMax= 6.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-10 BMatP= 1.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-06-0.540D-04-0.106D-03-0.412D-03-0.796D-03 0.353D-02
 Coeff-Com:  0.407D-02 0.284D-04-0.148D-01 0.147D-02 0.200D-01 0.104D-01
 Coeff-Com: -0.478D-01-0.373D-01 0.870D-01 0.120D+00-0.128D+00-0.597D+00
 Coeff-Com:  0.358D+00 0.122D+01
 Coeff:     -0.252D-06-0.540D-04-0.106D-03-0.412D-03-0.796D-03 0.353D-02
 Coeff:      0.407D-02 0.284D-04-0.148D-01 0.147D-02 0.200D-01 0.104D-01
 Coeff:     -0.478D-01-0.373D-01 0.870D-01 0.120D+00-0.128D+00-0.597D+00
 Coeff:      0.358D+00 0.122D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.87D-07 MaxDP=5.64D-05 DE=-4.44D-09 OVMax= 4.11D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.82D-07    CP:  1.00D+00
 E= -2747.17459313430     Delta-E=       -0.000000001439 Rises=F Damp=F
 DIIS: error= 2.48D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.17459313430     IErMin=20 ErrMin= 2.48D-07
 ErrMax= 2.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-10 BMatP= 5.01D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-04 0.201D-04-0.392D-04-0.424D-03 0.664D-03 0.161D-02
 Coeff-Com:  0.674D-03-0.387D-02-0.145D-02 0.493D-02 0.629D-02-0.195D-02
 Coeff-Com: -0.244D-01 0.281D-02 0.495D-01 0.999D-01-0.157D+00-0.364D+00
 Coeff-Com:  0.437D+00 0.950D+00
 Coeff:     -0.175D-04 0.201D-04-0.392D-04-0.424D-03 0.664D-03 0.161D-02
 Coeff:      0.674D-03-0.387D-02-0.145D-02 0.493D-02 0.629D-02-0.195D-02
 Coeff:     -0.244D-01 0.281D-02 0.495D-01 0.999D-01-0.157D+00-0.364D+00
 Coeff:      0.437D+00 0.950D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.83D-07 MaxDP=1.47D-05 DE=-1.44D-09 OVMax= 1.78D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.76D-08    CP:  1.00D+00  1.33D+00
 E= -2747.17459313460     Delta-E=       -0.000000000298 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.17459313460     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-11 BMatP= 1.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-06 0.247D-04 0.377D-04-0.343D-03-0.262D-03 0.157D-04
 Coeff-Com:  0.128D-02-0.298D-03-0.175D-02-0.283D-03 0.719D-02 0.258D-02
 Coeff-Com: -0.161D-01-0.152D-01 0.459D-01 0.103D+00-0.138D+00-0.209D+00
 Coeff-Com:  0.152D+00 0.107D+01
 Coeff:     -0.214D-06 0.247D-04 0.377D-04-0.343D-03-0.262D-03 0.157D-04
 Coeff:      0.128D-02-0.298D-03-0.175D-02-0.283D-03 0.719D-02 0.258D-02
 Coeff:     -0.161D-01-0.152D-01 0.459D-01 0.103D+00-0.138D+00-0.209D+00
 Coeff:      0.152D+00 0.107D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.31D-08 MaxDP=8.72D-06 DE=-2.98D-10 OVMax= 5.41D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.93D-08    CP:  1.00D+00  1.40D+00  1.31D+00
 E= -2747.17459313461     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 4.19D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.17459313461     IErMin=20 ErrMin= 4.19D-08
 ErrMax= 4.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.20D-12 BMatP= 2.32D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-04 0.279D-04-0.129D-03-0.181D-03-0.261D-05 0.507D-03
 Coeff-Com:  0.823D-04-0.651D-03-0.742D-03 0.675D-03 0.382D-02-0.198D-02
 Coeff-Com: -0.976D-02-0.106D-01 0.447D-01 0.377D-01-0.113D+00-0.138D+00
 Coeff-Com:  0.190D+00 0.997D+00
 Coeff:      0.108D-04 0.279D-04-0.129D-03-0.181D-03-0.261D-05 0.507D-03
 Coeff:      0.823D-04-0.651D-03-0.742D-03 0.675D-03 0.382D-02-0.198D-02
 Coeff:     -0.976D-02-0.106D-01 0.447D-01 0.377D-01-0.113D+00-0.138D+00
 Coeff:      0.190D+00 0.997D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=5.16D-06 DE=-1.55D-11 OVMax= 1.63D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.35D-08    CP:  1.00D+00  1.42D+00  1.44D+00  1.09D+00
 E= -2747.17459313468     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 2.68D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.17459313468     IErMin=20 ErrMin= 2.68D-08
 ErrMax= 2.68D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.80D-12 BMatP= 6.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.409D-05 0.470D-04 0.119D-04-0.943D-06-0.150D-03 0.581D-04
 Coeff-Com:  0.222D-03-0.191D-03-0.165D-02 0.159D-03 0.410D-02 0.218D-02
 Coeff-Com: -0.156D-01-0.205D-01 0.440D-01 0.465D-01-0.644D-01-0.305D+00
 Coeff-Com:  0.133D+00 0.118D+01
 Coeff:      0.409D-05 0.470D-04 0.119D-04-0.943D-06-0.150D-03 0.581D-04
 Coeff:      0.222D-03-0.191D-03-0.165D-02 0.159D-03 0.410D-02 0.218D-02
 Coeff:     -0.156D-01-0.205D-01 0.440D-01 0.465D-01-0.644D-01-0.305D+00
 Coeff:      0.133D+00 0.118D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=1.88D-06 DE=-7.09D-11 OVMax= 9.48D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.00D+00  1.42D+00  1.52D+00  1.23D+00  1.44D+00
 E= -2747.17459313461     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 1.78D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.17459313468     IErMin=20 ErrMin= 1.78D-08
 ErrMax= 1.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.76D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-04 0.333D-04 0.762D-06-0.114D-03-0.176D-04 0.148D-03
 Coeff-Com:  0.110D-03-0.248D-03-0.625D-03 0.651D-03 0.202D-02 0.862D-03
 Coeff-Com: -0.966D-02-0.516D-02 0.250D-01 0.266D-01-0.550D-01-0.219D+00
 Coeff-Com:  0.268D-01 0.121D+01
 Coeff:      0.318D-04 0.333D-04 0.762D-06-0.114D-03-0.176D-04 0.148D-03
 Coeff:      0.110D-03-0.248D-03-0.625D-03 0.651D-03 0.202D-02 0.862D-03
 Coeff:     -0.966D-02-0.516D-02 0.250D-01 0.266D-01-0.550D-01-0.219D+00
 Coeff:      0.268D-01 0.121D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=9.86D-09 MaxDP=6.10D-07 DE= 7.28D-11 OVMax= 1.03D-06

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17459313     A.U. after   26 cycles
            NFock= 26  Conv=0.99D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741401352368D+03 PE=-9.931657734971D+03 EE= 2.730775495373D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 16:29:14 2021, MaxMem=  4294967296 cpu:      3855.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76437319D+02


 **** Warning!!: The largest beta MO coefficient is  0.76397760D+02

 Leave Link  801 at Mon Jul 26 16:29:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 16:29:17 2021, MaxMem=  4294967296 cpu:        36.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 16:29:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     198
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 16:33:52 2021, MaxMem=  4294967296 cpu:      4382.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.36D+02 1.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.24D+00 4.61D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.26D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.00D-03 9.14D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.50D-05 9.14D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.56D-07 5.53D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.33D-09 4.08D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.10D-11 4.72D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.65D-13 3.82D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 5.65D-15 4.71D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 3.37D-16 1.53D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.88 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 16:52:10 2021, MaxMem=  4294967296 cpu:     17558.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     198
 Leave Link  701 at Mon Jul 26 16:52:19 2021, MaxMem=  4294967296 cpu:       150.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 16:52:19 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 16:56:06 2021, MaxMem=  4294967296 cpu:      3621.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.87240195D-02-4.08297572D-01-1.26726652D+00
 Polarizability= 1.97762316D+02-1.60816357D+00 1.48332181D+02
                -8.13441364D+00-5.79251498D-01 1.39534480D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002580380    0.002909770    0.004055476
      2        6          -0.025499404    0.021875465    0.003269330
      3        1           0.009801561    0.004503935    0.001028789
      4        1          -0.000812002   -0.007547273    0.006041877
      5        1          -0.002185252   -0.002163187   -0.008664838
      6        6          -0.005032549    0.052644879   -0.001154489
      7        8          -0.072895550    0.199217536    0.058896956
      8        8           0.002480688   -0.009081772   -0.004257441
      9        1          -0.005155937   -0.010549813   -0.003230198
     10        7           0.014207683    0.005536258    0.011457740
     11        1           0.004163103    0.006336471    0.011161346
     12        1          -0.005622683   -0.010710382   -0.011222837
     13        1          -0.091017545   -0.009566739    0.038056848
     14        1           0.000003703    0.009767424   -0.003473939
     15        1           0.001574987    0.016488027    0.001129069
     16        6           0.008303237   -0.000227988    0.003166910
     17        7          -0.007447311   -0.015330684    0.003358477
     18        1          -0.001745667   -0.005859714   -0.007557534
     19        8           0.197259848   -0.101983008   -0.071082365
     20        6           0.000820033   -0.020213514   -0.005582029
     21        1          -0.006887585   -0.001577253    0.006742729
     22        1           0.014576201   -0.032898345    0.001973619
     23        6           0.025262402   -0.010666721   -0.011289630
     24        8          -0.012043084    0.003169619    0.009911738
     25        1           0.005076554    0.008819917    0.002984142
     26        1          -0.006570164   -0.004436767    0.007037119
     27       29           0.075814349    0.016019146    0.220737035
     28       17          -0.113849237   -0.104475288   -0.263493900
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.263493900 RMS     0.056703371
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 16:56:06 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.304267177 RMS     0.028452734
 Search for a local minimum.
 Step number   3 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28453D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues --- -590.12688 -89.28304 -82.46447 -73.16310 -51.18768
     Eigenvalues ---  -34.47243 -22.58098 -17.62756 -14.36771 -11.33882
     Eigenvalues ---   -8.62852  -6.48461  -5.33180  -5.21627  -5.00956
     Eigenvalues ---   -4.10647  -3.35921  -3.06985  -3.03888  -2.56798
     Eigenvalues ---   -2.16313  -1.85008  -1.73090  -1.42644  -1.15907
     Eigenvalues ---   -1.07684  -0.98749  -0.79801  -0.56380  -0.55299
     Eigenvalues ---   -0.38416  -0.27573  -0.12354  -0.02530  -0.00023
     Eigenvalues ---    0.10163   0.16402   0.21253   0.22032   0.26045
     Eigenvalues ---    0.34623   0.37359   0.42530   0.45996   0.50867
     Eigenvalues ---    0.68874   0.74504   0.87356   0.92598   1.02356
     Eigenvalues ---    1.19441   1.36457   1.44869   1.64028   1.76610
     Eigenvalues ---    1.83832   1.91738   2.06099   2.28972   2.49487
     Eigenvalues ---    2.99577   3.29668   3.58889   5.18717   5.68576
     Eigenvalues ---    6.90734   7.84027   8.92822   9.46495  11.36216
     Eigenvalues ---   12.80711  18.76648  21.17588  28.42607  36.63136
     Eigenvalues ---   60.61709 128.88852 147.37704
 Eigenvalue     1 is  -5.90D+02 should be greater than     0.000000 Eigenvector:
                          D78       D79       A43       A41       A42
   1                    0.29913   0.26384   0.22983  -0.22382  -0.21703
                          A37       D10       D80       D12       R23
   1                    0.21042  -0.19407   0.16755  -0.15786  -0.15334
 Eigenvalue     2 is  -8.93D+01 should be greater than     0.000000 Eigenvector:
                          A19       A3        R5        D47       D52
   1                    0.56869   0.16438   0.16363   0.16097   0.15666
                          D6        A42       A34       A63       D29
   1                    0.14736  -0.13840   0.13655   0.13280  -0.13119
 Eigenvalue     3 is  -8.25D+01 should be greater than     0.000000 Eigenvector:
                          A43       D78       A44       A42       D44
   1                   -0.42359   0.23276   0.21886   0.20318   0.20158
                          D75       D80       R29       D82       D87
   1                   -0.18025   0.16169   0.14744   0.14197   0.13962
 Eigenvalue     4 is  -7.32D+01 should be greater than     0.000000 Eigenvector:
                          D10       A19       A43       D12       D44
   1                    0.27240  -0.22622   0.21681   0.20520   0.19580
                          D34       D16       D13       A44       D21
   1                   -0.18727   0.18184   0.16874  -0.16658  -0.16530
 Eigenvalue     5 is  -5.12D+01 should be greater than     0.000000 Eigenvector:
                          A49       D48       A53       A41       D85
   1                    0.32382  -0.23635  -0.23430   0.23298  -0.22220
                          A43       A56       D53       A28       A58
   1                   -0.20011   0.19662  -0.17296   0.15857   0.15668
 Eigenvalue     6 is  -3.45D+01 should be greater than     0.000000 Eigenvector:
                          R29       A28       A63       A30       A3
   1                   -0.42534   0.25937  -0.21605  -0.18765   0.16886
                          A49       A34       A1        R23       R6
   1                   -0.16505  -0.16492  -0.16113  -0.15257  -0.15231
 Eigenvalue     7 is  -2.26D+01 should be greater than     0.000000 Eigenvector:
                          D87       D82       D89       D91       D86
   1                    0.21458   0.21121   0.21032   0.20688   0.20202
                          D88       D85       R16       A37       D84
   1                    0.18443   0.17310  -0.15746  -0.15286   0.15012
 Eigenvalue     8 is  -1.76D+01 should be greater than     0.000000 Eigenvector:
                          R23       R22       R16       R6        R9
   1                   -0.37919   0.26398   0.25676   0.24255  -0.17601
                          R5        R8        R11       R26       R14
   1                   -0.16608   0.16400   0.16192   0.15624   0.14851
 Eigenvalue     9 is  -1.44D+01 should be greater than     0.000000 Eigenvector:
                          A3        A2        A1        A4        R29
   1                    0.36895  -0.21532  -0.21442   0.20954  -0.19082
                          D84       A11       A21       A9        R16
   1                   -0.18364   0.15849   0.14639  -0.14487  -0.14383
 Eigenvalue    10 is  -1.13D+01 should be greater than     0.000000 Eigenvector:
                          D77       D78       D75       D72       D76
   1                   -0.32912  -0.30131  -0.25068   0.24602  -0.22368
                          D74       A65       A35       A44       D29
   1                   -0.22213   0.20591   0.19213   0.16455   0.13763
 Eigenvalue    11 is  -8.63D+00 should be greater than     0.000000 Eigenvector:
                          D84       D41       D20       R32       R23
   1                    0.20936  -0.20335  -0.19382   0.19359   0.19221
                          R4        D29       A7        R11       D57
   1                    0.17637  -0.17587   0.16198  -0.16011  -0.14677
 Eigenvalue    12 is  -6.48D+00 should be greater than     0.000000 Eigenvector:
                          R25       D70       D55       D58       D51
   1                   -0.28655   0.21289  -0.21258  -0.19345  -0.17356
                          R32       D36       D50       D56       D57
   1                   -0.17344   0.17233  -0.17188  -0.16969  -0.16879
 Eigenvalue    13 is  -5.33D+00 should be greater than     0.000000 Eigenvector:
                          D43       D41       D77       D29       D55
   1                    0.27769  -0.16974  -0.16921  -0.16745   0.16250
                          D72       D82       D80       D51       D44
   1                    0.16111  -0.15619  -0.15281  -0.15259   0.15041
 Eigenvalue    14 is  -5.22D+00 should be greater than     0.000000 Eigenvector:
                          D6        D41       A4        D5        D19
   1                    0.30928  -0.23487  -0.22497   0.19857   0.18653
                          D4        D42       A36       D67       D57
   1                    0.18161  -0.17622  -0.17159  -0.15987   0.15308
 Eigenvalue    15 is  -5.01D+00 should be greater than     0.000000 Eigenvector:
                          R25       R32       R13       D36       D41
   1                   -0.34725  -0.32358  -0.22836  -0.19792  -0.16847
                          R24       D22       D19       R16       A11
   1                   -0.16488  -0.15761  -0.15650  -0.14586   0.14469
 Eigenvalue    16 is  -4.11D+00 should be greater than     0.000000 Eigenvector:
                          R13       R4        R5        R3        R6
   1                    0.39006  -0.38363   0.23402   0.22455  -0.19922
                          A19       A3        R8        D55       A11
   1                   -0.15900   0.13722  -0.12582  -0.12059   0.11676
 Eigenvalue    17 is  -3.36D+00 should be greater than     0.000000 Eigenvector:
                          R4        R6        D52       D47       D41
   1                    0.27982   0.22337   0.21788   0.19935   0.18944
                          R3        D40       R15       A36       D1
   1                   -0.17651   0.14904  -0.14756  -0.14520   0.14351
 Eigenvalue    18 is  -3.07D+00 should be greater than     0.000000 Eigenvector:
                          R13       R4        A35       R9        R8
   1                   -0.28685  -0.19786   0.19303  -0.19002   0.16586
                          D56       R22       D57       D70       D69
   1                    0.16402  -0.15051   0.14361  -0.14187  -0.13836
 Eigenvalue    19 is  -3.04D+00 should be greater than     0.000000 Eigenvector:
                          R9        R4        R13       D41       R3
   1                    0.31203   0.26392   0.21667  -0.18419  -0.17983
                          D5        R8        D80       A33       D4
   1                   -0.16805  -0.14815   0.14745   0.14237  -0.13795
 Eigenvalue    20 is  -2.57D+00 should be greater than     0.000000 Eigenvector:
                          R9        R4        R26       D55       R29
   1                    0.39033   0.25181  -0.24889   0.18806  -0.16395
                          R22       R3        D58       R10       D37
   1                    0.16105  -0.15748   0.14164   0.13447   0.13300
 Eigenvalue    21 is  -2.16D+00 should be greater than     0.000000 Eigenvector:
                          R22       R20       R29       R9        R26
   1                   -0.23707   0.23601  -0.22660  -0.19487  -0.18618
                          R21       R32       A28       D19       D84
   1                   -0.17097  -0.15474  -0.14922   0.14686   0.14346
 Eigenvalue    22 is  -1.85D+00 should be greater than     0.000000 Eigenvector:
                          R30       R32       R22       R20       R31
   1                   -0.25570  -0.24797   0.23961  -0.22641  -0.21428
                          R21       D26       R10       A1        R6
   1                    0.21371  -0.19080  -0.18608   0.17539  -0.17005
 Eigenvalue    23 is  -1.73D+00 should be greater than     0.000000 Eigenvector:
                          R32       R30       D5        R31       A6
   1                    0.29168   0.27505  -0.20392   0.19660  -0.18927
                          D23       D69       R20       R22       R26
   1                   -0.17060  -0.16894  -0.16466   0.15693  -0.15162
 Eigenvalue    24 is  -1.43D+00 should be greater than     0.000000 Eigenvector:
                          R30       A30       R31       A31       R32
   1                    0.21027   0.19298   0.17323   0.17169   0.16374
                          R11       D17       R6        R15       R8
   1                   -0.15898   0.15582  -0.15505   0.15257   0.14127
 Eigenvalue    25 is  -1.16D+00 should be greater than     0.000000 Eigenvector:
                          R28       D66       R29       R11       D63
   1                    0.27819   0.24932   0.23306   0.21300  -0.20214
                          R24       R32       D60       A25       R30
   1                   -0.20129   0.18994  -0.18979   0.15884   0.15363
 Eigenvalue    26 is  -1.08D+00 should be greater than     0.000000 Eigenvector:
                          R28       R15       R20       R25       R24
   1                    0.32555   0.25928   0.24436  -0.22165  -0.21696
                          R29       R27       R22       D19       D25
   1                    0.19245   0.17878  -0.17437  -0.17283  -0.17216
 Eigenvalue    27 is  -9.87D-01 should be greater than     0.000000 Eigenvector:
                          A30       A23       D65       D55       D25
   1                   -0.19162  -0.18580   0.18540   0.18006  -0.17455
                          D83       D68       R9        A39       A12
   1                    0.17142   0.16838  -0.16010   0.15450  -0.14858
 Eigenvalue    28 is  -7.98D-01 should be greater than     0.000000 Eigenvector:
                          D65       D80       A35       D68       D83
   1                   -0.29302   0.22413   0.19917  -0.19755  -0.19364
                          A40       D90       D79       R20       R9
   1                   -0.19025  -0.18623  -0.18047  -0.17464  -0.17098
 Eigenvalue    29 is  -5.64D-01 should be greater than     0.000000 Eigenvector:
                          R3        R2        R1        R4        A30
   1                    0.43535  -0.33300   0.33258   0.28962   0.20980
                          D66       A26       A29       R9        D22
   1                   -0.15530  -0.13991  -0.13819  -0.13290   0.12681
 Eigenvalue    30 is  -5.53D-01 should be greater than     0.000000 Eigenvector:
                          R3        R1        R2        R4        A30
   1                   -0.39358  -0.30042   0.29769  -0.25419   0.21565
                          R9        A26       R28       R17       A29
   1                   -0.16532  -0.15566   0.15397   0.15347  -0.14226
 Eigenvalue    31 is  -3.84D-01 should be greater than     0.000000 Eigenvector:
                          D30       A20       D31       A32       D47
   1                    0.22050   0.19571   0.19196  -0.18312   0.18201
                          D64       R15       A23       R21       R11
   1                   -0.17811   0.17068  -0.16291  -0.15667  -0.15203
 Eigenvalue    32 is  -2.76D-01 should be greater than     0.000000 Eigenvector:
                          R11       R9        R12       R13       R27
   1                   -0.48766  -0.24945  -0.24707   0.23467   0.19253
                          A21       D8        R24       R21       D7
   1                   -0.18132   0.16349  -0.16114   0.16097   0.15537
 Eigenvalue    33 is  -1.24D-01 should be greater than     0.000000 Eigenvector:
                          R18       D26       R17       R20       R14
   1                    0.40466  -0.27847   0.26654   0.25270   0.20871
                          D23       D20       R11       R21       R13
   1                   -0.20859  -0.19030  -0.17206  -0.16627   0.14232
 Eigenvalue    34 is  -2.53D-02 should be greater than     0.000000 Eigenvector:
                          D66       D58       R21       A27       A25
   1                    0.27243   0.24971   0.24141   0.22742  -0.22189
                          D59       D65       D64       D57       R14
   1                    0.21666   0.21067   0.20501  -0.19798  -0.18883
 Eigenvalue    35 is  -2.34D-04 should be greater than     0.000000 Eigenvector:
                          R14       R15       R11       A45       D58
   1                    0.48046  -0.33196  -0.22309  -0.21600   0.19506
                          A25       R8        D59       R12       A31
   1                   -0.18601   0.18535   0.17820  -0.16713  -0.15157
 RFO step:  Lambda=-5.90126883D+02 EMin=-5.90126883D+02
 I=     1 Eig=   -5.90D+02 Dot1= -1.61D-03
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -8.93D+01 Dot1= -1.29D-02
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -8.25D+01 Dot1=  4.66D-03
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.92D-02.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -4.41D-02.
 Quintic linear search produced a step of -0.35397.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size not scaled.
 SLEqS3 Cycle:    75 Max:0.308505     RMS: 25970.7     Conv:0.186167    
 Iteration  1 RMS(Cart)=  0.12051334 RMS(Int)=  0.02274042
 Iteration  2 RMS(Cart)=  0.05743743 RMS(Int)=  0.00515861
 Iteration  3 RMS(Cart)=  0.00319057 RMS(Int)=  0.00135537
 Iteration  4 RMS(Cart)=  0.00003319 RMS(Int)=  0.00135527
 Iteration  5 RMS(Cart)=  0.00000011 RMS(Int)=  0.00135527
 ITry= 1 IFail=0 DXMaxC= 6.88D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88759  -0.00410   0.00174   0.00985   0.01160   2.89919
    R2        2.07698  -0.01082   0.00493  -0.00954  -0.00461   2.07237
    R3        2.07931  -0.00968   0.00442   0.01846   0.02288   2.10219
    R4        2.08002  -0.00899   0.00448  -0.00636  -0.00189   2.07814
    R5        2.90007   0.00499  -0.00606  -0.10534  -0.11178   2.78829
    R6        2.77695   0.01212  -0.00186   0.03064   0.03004   2.80699
    R7        2.07414  -0.01300   0.00633   0.00192   0.00825   2.08239
    R8        2.31115  -0.00776  -0.00106   0.07784   0.07529   2.38644
    R9        2.49528  -0.02107   0.01401  -0.03169  -0.01767   2.47761
   R10        4.44563   0.05048  -0.01709   0.03202   0.01607   4.46170
   R11        3.35026   0.15451  -0.05237   0.03427  -0.01950   3.33076
   R12        3.35530   0.06382  -0.03374  -0.00409  -0.03784   3.31746
   R13        1.81807  -0.00302   0.00141   0.03600   0.03740   1.85547
   R14        1.94392  -0.01464   0.00756   0.01452   0.02207   1.96599
   R15        1.99465  -0.01014  -0.00578   0.03595   0.03088   2.02552
   R16        3.98223   0.03284   0.01130   0.05275   0.06313   4.04536
   R17        2.68909   0.07425  -0.03524   0.02919  -0.00544   2.68365
   R18        2.07770  -0.01033   0.00476   0.01208   0.01684   2.09454
   R19        1.94014  -0.01590   0.00833  -0.00240   0.00593   1.94607
   R20        2.07864  -0.00972   0.00484  -0.02513  -0.02030   2.05834
   R21        2.89274  -0.00139   0.00066   0.02222   0.02288   2.91562
   R22        2.07743  -0.00968   0.00459   0.02748   0.03206   2.10949
   R23        2.74880   0.01477   0.00564   0.09259   0.09968   2.84848
   R24        1.93168   0.00696   0.01085   0.03960   0.05057   1.98225
   R25        2.30850   0.01081  -0.00012   0.02234   0.02189   2.33039
   R26        3.19119   0.10505  -0.04473  -0.05003  -0.09578   3.09540
   R27        2.81967   0.00918   0.01096   0.01975   0.03135   2.85103
   R28        2.08900  -0.00836   0.00322   0.00803   0.01125   2.10025
   R29        3.53242   0.03580  -0.03880   0.09182   0.05277   3.58519
   R30        2.49146  -0.02432   0.01351  -0.00659   0.00692   2.49838
   R31        1.82008  -0.00399   0.00150  -0.00446  -0.00296   1.81712
   R32        3.34143   0.30427  -0.08032  -0.01095  -0.09127   3.25016
    A1        1.91077  -0.00189   0.00082   0.02519   0.02598   1.93675
    A2        1.92687   0.00054  -0.00015  -0.00531  -0.00562   1.92126
    A3        1.94031   0.00295  -0.00113  -0.01559  -0.01671   1.92360
    A4        1.88622   0.00005  -0.00024   0.01523   0.01480   1.90102
    A5        1.88912  -0.00061   0.00030  -0.02229  -0.02185   1.86726
    A6        1.90936  -0.00116   0.00044   0.00335   0.00368   1.91304
    A7        1.98614  -0.00284   0.00039  -0.02819  -0.02782   1.95832
    A8        1.91142   0.00232  -0.00165   0.05401   0.05276   1.96418
    A9        1.87705   0.00147  -0.00190  -0.02582  -0.02746   1.84958
   A10        1.91274   0.00170   0.00294  -0.00649  -0.00368   1.90905
   A11        1.88536  -0.00003  -0.00115   0.02788   0.02631   1.91167
   A12        1.88836  -0.00275   0.00134  -0.02261  -0.02084   1.86752
   A13        2.09250   0.01346  -0.00559   0.00928   0.00293   2.09543
   A14        2.14678  -0.00611  -0.00001  -0.05754  -0.05719   2.08958
   A15        1.29954   0.00371   0.00550   0.02058   0.02582   1.32536
   A16        2.04379  -0.00732   0.00562   0.04749   0.05237   2.09616
   A17        2.76621   0.00261  -0.00929   0.04930   0.03979   2.80600
   A18        2.74913   0.00013   0.00903  -0.03430  -0.02425   2.72488
   A19        2.11723  -0.02142   0.01078  -0.19100  -0.18021   1.93702
   A20        1.91965  -0.00374   0.00071   0.00681   0.00800   1.92766
   A21        1.99890   0.02898  -0.01808   0.01883   0.00039   1.99929
   A22        1.46641   0.00818  -0.00388  -0.00673  -0.01072   1.45569
   A23        1.92567  -0.00471  -0.00611  -0.02611  -0.03181   1.89385
   A24        1.81189  -0.00174   0.01071   0.02404   0.03459   1.84649
   A25        1.89684   0.00029   0.00006  -0.00281  -0.00284   1.89400
   A26        1.91403  -0.00181   0.00157   0.00354   0.00504   1.91907
   A27        1.88224  -0.00029  -0.00016  -0.00424  -0.00445   1.87779
   A28        1.92628   0.00052   0.00001   0.01506   0.01507   1.94135
   A29        1.90057  -0.00053   0.00005   0.00542   0.00556   1.90613
   A30        1.94278   0.00178  -0.00151  -0.01716  -0.01865   1.92413
   A31        1.89468  -0.00246   0.00294   0.02882   0.03020   1.92488
   A32        1.84395  -0.00342   0.00527   0.03054   0.03804   1.88198
   A33        1.90637   0.01006  -0.00186  -0.09106  -0.09394   1.81243
   A34        2.24237  -0.00028  -0.03552  -0.09533  -0.12958   2.11280
   A35        1.92243  -0.00028  -0.00224   0.05874   0.05668   1.97911
   A36        1.94292  -0.00327  -0.00496   0.05622   0.05173   1.99465
   A37        1.89572   0.00124   0.00159  -0.10916  -0.10685   1.78887
   A38        1.88810   0.00507   0.01135  -0.08570  -0.07299   1.81511
   A39        1.91995  -0.00038  -0.00504   0.06006   0.05545   1.97540
   A40        1.89461  -0.00242  -0.00080   0.02150   0.02100   1.91561
   A41        1.98939   0.00770  -0.04556   0.10790   0.05922   2.04861
   A42        2.10443  -0.00122  -0.00030   0.17651   0.17742   2.28185
   A43        2.04920   0.00122   0.00588  -0.19597  -0.19069   1.85851
   A44        2.12941  -0.00001  -0.00552   0.01916   0.01301   2.14242
   A45        2.08171  -0.01787   0.01083   0.00051   0.01134   2.09305
   A46        1.16124  -0.00859   0.00093  -0.03363  -0.03191   1.12934
   A47        1.62812  -0.01005  -0.01251  -0.02844  -0.03967   1.58845
   A48        1.60347   0.01593  -0.00301   0.03728   0.03390   1.63738
   A49        3.14159   0.00399  -0.06783  -0.03813  -0.10558   3.03601
   A50        1.84351   0.00610  -0.02524  -0.00354  -0.03040   1.81310
   A51        1.68502  -0.01765   0.00326  -0.01746  -0.01386   1.67116
   A52        2.15326  -0.01939  -0.01092  -0.01553  -0.02601   2.12725
   A53        2.60764   0.00529   0.05364   0.01630   0.06944   2.67708
   A54        1.87801   0.01460  -0.03224   0.00933  -0.02443   1.85359
   A55        2.75424   0.00686  -0.00123   0.00568   0.00464   2.75888
   A56        1.98035   0.01158  -0.05405   0.00510  -0.04619   1.93416
   A57        1.73523  -0.00730  -0.00410  -0.01056  -0.01538   1.71984
   A58        1.51347   0.01313  -0.03994  -0.00104  -0.03708   1.47639
   A59        1.58007  -0.00753   0.01954   0.01920   0.03885   1.61892
   A60        1.53812  -0.01914   0.05847  -0.00652   0.04869   1.58681
   A61        1.58934   0.00928  -0.00824  -0.00023  -0.00763   1.58171
   A62        1.29809  -0.00363  -0.01265  -0.02005  -0.03684   1.26125
   A63        3.32466  -0.02549  -0.03127  -0.09023  -0.12003   3.20462
   A64        3.23159   0.00588  -0.01553   0.00884  -0.00576   3.22583
   A65        3.07750  -0.00009  -0.02318  -0.05090  -0.07918   2.99832
   A66        3.08748  -0.00410  -0.00578  -0.02183  -0.02759   3.05989
    D1        3.11318  -0.00113  -0.00041   0.01019   0.01024   3.12342
    D2       -1.02268   0.00083   0.00244   0.02259   0.02503  -0.99765
    D3        1.02558  -0.00036   0.00209   0.01029   0.01218   1.03776
    D4        1.03872  -0.00036  -0.00053  -0.02089  -0.02106   1.01767
    D5       -3.09713   0.00160   0.00233  -0.00849  -0.00627  -3.10340
    D6       -1.04888   0.00041   0.00198  -0.02079  -0.01912  -1.06800
    D7       -1.08369  -0.00126  -0.00022  -0.01099  -0.01089  -1.09458
    D8        1.06365   0.00071   0.00264   0.00142   0.00389   1.06754
    D9        3.11190  -0.00048   0.00228  -0.01089  -0.00896   3.10294
   D10       -3.12113  -0.00482   0.00526   0.08255   0.08747  -3.03366
   D11        0.00343  -0.00374   0.00778   0.02773   0.03650   0.03993
   D12        2.90292  -0.00193  -0.00101   0.06905   0.06774   2.97067
   D13        1.01545  -0.00712   0.00490   0.03709   0.04153   1.05697
   D14       -2.14318  -0.00605   0.00742  -0.01773  -0.00945  -2.15263
   D15        0.75631  -0.00423  -0.00137   0.02358   0.02180   0.77811
   D16       -1.03825  -0.00476   0.00232   0.05179   0.05356  -0.98469
   D17        2.08631  -0.00368   0.00485  -0.00303   0.00259   2.08890
   D18       -1.29738  -0.00186  -0.00395   0.03829   0.03384  -1.26355
   D19       -1.23656   0.00324   0.01544  -0.00217   0.01303  -1.22353
   D20        2.86640  -0.00951   0.03581   0.01289   0.04870   2.91510
   D21       -3.02646   0.00214   0.00540  -0.02522  -0.01987  -3.04633
   D22        0.95366   0.00243   0.01681  -0.00505   0.01199   0.96565
   D23       -1.22657  -0.01033   0.03718   0.01001   0.04766  -1.17891
   D24       -0.83624   0.00133   0.00678  -0.02811  -0.02091  -0.85715
   D25        3.00548   0.00176   0.01785   0.01180   0.02950   3.03498
   D26        0.82526  -0.01099   0.03822   0.02685   0.06517   0.89043
   D27        1.21559   0.00066   0.00782  -0.01126  -0.00340   1.21219
   D28       -0.04831   0.01204  -0.03477  -0.01732  -0.05034  -0.09865
   D29        3.10933   0.01103  -0.03712   0.03532   0.00188   3.11121
   D30        0.00194  -0.00075   0.00071   0.02075   0.02091   0.02285
   D31        3.12694   0.00050   0.00310  -0.03296  -0.03053   3.09641
   D32       -2.45810  -0.00052   0.01124  -0.00885   0.00362  -2.45448
   D33       -0.51379   0.00296   0.00358  -0.02240  -0.01928  -0.53307
   D34       -0.47556   0.00034  -0.00606  -0.05297  -0.05905  -0.53461
   D35        2.72015   0.00444  -0.00029  -0.03114  -0.03146   2.68869
   D36        0.21479   0.00093  -0.00892   0.01499   0.00600   0.22079
   D37        1.12094  -0.00993   0.00973  -0.04123  -0.03080   1.09014
   D38        2.04734   0.00084  -0.00388  -0.01923  -0.02346   2.02388
   D39        2.08558  -0.00177  -0.01352  -0.04981  -0.06324   2.02234
   D40       -1.00190   0.00233  -0.00775  -0.02797  -0.03565  -1.03755
   D41        2.77593  -0.00118  -0.01638   0.01816   0.00182   2.77775
   D42       -2.60111  -0.01204   0.00227  -0.03806  -0.03499  -2.63610
   D43       -0.92825   0.01536   0.05786   0.05216   0.11520  -0.81306
   D44        2.23593   0.00991   0.03078   0.01774   0.04928   2.28521
   D45        0.52038  -0.00442  -0.00336  -0.00071  -0.00493   0.51545
   D46        0.62657  -0.00353  -0.01070   0.00516  -0.00647   0.62010
   D47        0.76687   0.00371  -0.01448  -0.02127  -0.03580   0.73107
   D48       -2.62121  -0.00732   0.04130   0.02705   0.07231  -2.54890
   D49       -1.27798  -0.01345   0.02246   0.00121   0.02393  -1.25405
   D50       -1.38478  -0.00244  -0.00289  -0.00560  -0.00979  -1.39457
   D51       -1.27859  -0.00155  -0.01023   0.00026  -0.01133  -1.28992
   D52       -1.13829   0.00569  -0.01401  -0.02616  -0.04066  -1.17895
   D53        1.75682  -0.00534   0.04176   0.02215   0.06746   1.82427
   D54        3.10004  -0.01147   0.02293  -0.00369   0.01907   3.11912
   D55        1.04306  -0.00141  -0.00373   0.05043   0.04421   1.08727
   D56        3.13740   0.00264   0.00579   0.01833   0.02628  -3.11950
   D57       -1.06072  -0.00155   0.00280   0.00929   0.01246  -1.04826
   D58       -1.04615  -0.00095  -0.00480   0.04228   0.03493  -1.01123
   D59        1.04819   0.00310   0.00471   0.01018   0.01700   1.06519
   D60        3.13325  -0.00109   0.00173   0.00114   0.00317   3.13643
   D61        3.12449  -0.00182  -0.00387   0.03666   0.03032  -3.12837
   D62       -1.06435   0.00223   0.00565   0.00456   0.01239  -1.05196
   D63        1.02071  -0.00196   0.00266  -0.00448  -0.00143   1.01928
   D64       -1.14350   0.00105   0.02195   0.02715   0.04723  -1.09626
   D65        3.01251   0.00202   0.02221  -0.02359  -0.00250   3.01001
   D66        0.94565   0.00216   0.01940  -0.03310  -0.01362   0.93203
   D67        3.13715   0.00108   0.01509   0.02374   0.03747  -3.10857
   D68        1.00996   0.00206   0.01535  -0.02699  -0.01227   0.99770
   D69       -1.05690   0.00220   0.01255  -0.03651  -0.02339  -1.08028
   D70        2.74901  -0.00822   0.00722  -0.00714  -0.00242   2.74659
   D71       -1.49914  -0.00799   0.01256  -0.00177   0.00503  -1.49412
   D72       -0.48348  -0.00053   0.01760  -0.01364   0.00385  -0.47963
   D73        2.67597   0.00040   0.01112   0.00505   0.01639   2.69236
   D74       -2.98141  -0.00097   0.01268   0.05676   0.07059  -2.91082
   D75        3.07592  -0.00766   0.02278   0.07861   0.10134  -3.10592
   D76        0.16019   0.00141  -0.02646   0.03402   0.00479   0.16497
   D77       -1.13707   0.00595  -0.01287   0.05427   0.04067  -1.09640
   D78       -2.09043   0.00272   0.00377  -0.09649  -0.09119  -2.18162
   D79        1.03246   0.00176   0.01055  -0.11818  -0.10715   0.92531
   D80        0.02410   0.00366   0.00528  -0.04495  -0.03882  -0.01472
   D81       -3.13619   0.00270   0.01206  -0.06664  -0.05478   3.09222
   D82        2.10703   0.00472   0.00530  -0.00973  -0.00338   2.10365
   D83       -1.05326   0.00376   0.01208  -0.03142  -0.01934  -1.07260
   D84       -2.89053  -0.00025   0.01694  -0.03703  -0.01872  -2.90925
   D85        0.77125  -0.01096   0.10199   0.02648   0.12379   0.89503
   D86       -2.16195  -0.00113  -0.01017  -0.01069  -0.02373  -2.18568
   D87       -2.20019   0.00019   0.01824   0.03233   0.05041  -2.14978
   D88        0.88729  -0.00369   0.01043   0.00836   0.01708   0.90438
   D89        2.48650   0.01148  -0.01644   0.01077  -0.00499   2.48151
   D90        3.14053  -0.00067   0.00692  -0.00935  -0.00169   3.13884
   D91        0.01707   0.00028   0.00034   0.00795   0.00756   0.02463
         Item               Value     Threshold  Converged?
 Maximum Force            0.304267     0.000450     NO 
 RMS     Force            0.028453     0.000300     NO 
 Maximum Displacement     0.687932     0.001800     NO 
 RMS     Displacement     0.153426     0.001200     NO 
 Predicted change in Energy=-8.531652D+01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 16:56:07 2021, MaxMem=  4294967296 cpu:         4.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.372869    5.321591   -0.030244
      2          6           0       -9.195745    4.350840   -0.190688
      3          1           0      -11.329975    4.803456   -0.164875
      4          1           0      -10.297474    6.140447   -0.779439
      5          1           0      -10.378228    5.748088    0.983373
      6          6           0       -7.892184    5.025242   -0.039005
      7          8           0       -6.822472    4.390780   -0.258008
      8          8           0       -7.851270    6.303718    0.248724
      9          1           0       -8.756372    6.669864    0.352667
     10          7           0       -9.270385    3.204793    0.751337
     11          1           0       -9.280324    3.937263   -1.208581
     12          1           0       -9.092842    3.523131    1.725751
     13          1           0       -8.597974    2.400430    0.528296
     14          1           0       -3.904478   -1.080415   -0.077057
     15          1           0       -6.435041   -0.538311    0.525675
     16          6           0       -3.811633    0.005645   -0.277971
     17          7           0       -6.249456    0.453289    0.318783
     18          1           0       -3.459052    0.496224    0.628361
     19          8           0       -5.831644    2.980196   -0.625626
     20          6           0       -5.172527    0.575965   -0.728731
     21          1           0       -3.051819    0.135599   -1.085379
     22          1           0       -7.100979    0.848580   -0.149168
     23          6           0       -5.149925    2.048068   -1.058237
     24          8           0       -4.288295    2.577214   -1.910007
     25          1           0       -5.386961   -0.011419   -1.647544
     26          1           0       -3.654454    2.013850   -2.363331
     27         29           0       -7.349787    2.727503   -0.064837
     28         17           0       -7.857456    2.201119   -1.621530
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.534184   0.000000
     3  H    1.096650   2.181848   0.000000
     4  H    1.112431   2.182459   1.797579   0.000000
     5  H    1.099703   2.174623   1.765397   1.807753   0.000000
     6  C    2.498339   1.475499   3.447236   2.752698   2.783555
     7  O    3.677446   2.374564   4.527313   3.925413   4.003338
     8  O    2.720452   2.411313   3.810937   2.658513   2.689600
     9  H    2.139515   2.422015   3.220988   1.984173   1.969232
    10  N    2.511408   1.485398   2.763526   3.466447   2.783793
    11  H    2.120966   1.101956   2.457780   2.464301   3.047810
    12  H    2.820717   2.090079   3.196633   3.818044   2.674655
    13  H    3.463438   2.162954   3.703897   4.311172   3.818798
    14  H    9.100986   7.583466   9.474474   9.669777   9.469024
    15  H    7.081948   5.660253   7.278166   7.824802   7.434852
    16  C    8.448104   6.919321   8.919486   8.941667   8.814012
    17  N    6.389422   4.912340   6.705934   7.066563   6.747098
    18  H    8.456878   6.959781   9.007380   8.977927   8.693854
    19  O    5.143864   3.658554   5.811042   5.473069   5.560713
    20  C    7.074772   5.543055   7.490245   7.565125   7.535349
    21  H    9.033581   7.504436   9.547988   9.415483   9.458120
    22  H    5.543214   4.081126   5.790137   6.214393   6.002348
    23  C    6.249149   4.735405   6.825194   6.581988   6.722609
    24  O    6.934490   5.494076   7.588603   7.077079   7.450729
    25  H    7.477695   5.971480   7.791068   7.919104   8.062654
    26  H    7.843568   6.394358   8.457466   7.979176   8.387735
    27  Cu   3.983656   2.461427   4.490154   4.565929   4.403877
    28  Cl   4.312405   2.908544   4.577378   4.709683   5.071568
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.262849   0.000000
     8  O    1.311093   2.230367   0.000000
     9  H    1.898687   3.050758   0.981875   0.000000
    10  N    2.416219   2.901314   3.445264   3.525601   0.000000
    11  H    2.116256   2.674005   3.125067   3.190475   2.092341
    12  H    2.610035   3.137307   3.384490   3.449710   1.040357
    13  H    2.776618   2.780679   3.983891   4.275980   1.071861
    14  H    7.292619   6.203338   8.379064   9.153817   6.916807
    15  H    5.778862   5.006016   6.992551   7.574715   4.701163
    16  C    6.473357   5.319300   7.500786   8.322257   6.410304
    17  N    4.871275   4.020556   6.066155   6.703103   4.109002
    18  H    6.372600   5.221667   7.291275   8.139499   6.412727
    19  O    2.961783   1.762563   3.986123   4.808820   3.710986
    20  C    5.260068   4.182906   6.398299   7.151851   5.088594
    21  H    6.959356   5.745340   7.928446   8.792413   7.173845
    22  H    4.252369   3.554798   5.520850   6.072850   3.327006
    23  C    4.174013   2.987654   5.207300   6.029769   4.646587
    24  O    4.741466   3.527063   5.589431   6.467858   5.683118
    25  H    5.850768   4.834341   7.039148   7.745536   5.583873
    26  H    5.694676   4.485367   6.545156   7.421906   6.531324
    27  Cu   2.361030   1.755524   3.624792   4.206543   2.140711
    28  Cl   3.237477   2.779388   4.508792   4.967413   2.938406
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.969337   0.000000
    13  H    2.417478   1.714425   0.000000
    14  H    7.440239   7.166720   5.874660   0.000000
    15  H    5.579788   4.999940   3.648901   2.657238   0.000000
    16  C    6.799282   6.654230   5.412404   1.108383   2.797142
    17  N    4.863854   4.414559   3.057906   2.829816   1.029814
    18  H    7.007304   6.488915   5.481288   1.783763   3.152351
    19  O    3.626184   4.056990   3.052908   4.528074   3.750930
    20  C    5.329407   5.484445   4.079519   2.185457   2.099783
    21  H    7.298089   7.474743   6.204292   1.795113   3.807341
    22  H    3.925794   3.825710   2.260129   3.734146   1.679986
    23  C    4.544431   5.047078   3.811861   3.507315   3.293882
    24  O    5.221310   6.098948   4.954785   4.109169   4.499729
    25  H    5.562648   6.132350   4.567482   2.409759   2.469608
    26  H    6.056681   6.969547   5.740151   3.855390   4.753057
    27  Cu   2.549244   2.622493   1.420124   5.135226   3.442529
    28  Cl   2.282384   3.805021   2.282507   5.364690   3.760083
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.549408   0.000000
    18  H    1.089228   2.807853   0.000000
    19  O    3.612376   2.729787   3.656746   0.000000
    20  C    1.542881   1.507353   2.187247   2.495073   0.000000
    21  H    1.116295   3.506777   1.797997   4.003815   2.195113
    22  H    3.398077   1.048963   3.740633   2.526264   2.032029
    23  C    2.563461   2.376652   2.848137   1.233190   1.508698
    24  O    3.082810   3.650303   3.385480   2.047914   2.486418
    25  H    2.087506   2.196882   3.025603   3.192463   1.111404
    26  H    2.899365   4.045136   3.360296   2.948491   2.654049
    27  Cu   4.469057   2.555375   4.538386   1.638016   3.132145
    28  Cl   4.795199   3.066820   5.226340   2.388033   3.262983
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.216697   0.000000
    23  C    2.839071   2.464101   0.000000
    24  O    2.858385   3.741647   1.322086   0.000000
    25  H    2.406353   2.433637   2.155216   2.824354   0.000000
    26  H    2.350352   4.258980   1.985164   0.961581   2.759646
    27  Cu   5.121719   1.897200   2.507562   3.577705   3.722813
    28  Cl   5.258134   2.137631   2.769738   3.600497   3.316526
                   26         27         28
    26  H    0.000000
    27  Cu   4.409973   0.000000
    28  Cl   4.272068   1.719913   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.17D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.079611   -0.464617    0.283202
      2          6           0        2.549964   -0.371615    0.210751
      3          1           0        4.395426   -1.439442    0.673865
      4          1           0        4.480036    0.335710    0.943989
      5          1           0        4.514375   -0.365187   -0.722005
      6          6           0        2.094118    0.939764   -0.288836
      7          8           0        0.862786    1.219990   -0.297951
      8          8           0        2.976032    1.839891   -0.650722
      9          1           0        3.890280    1.494999   -0.554403
     10          7           0        1.952623   -1.449702   -0.618296
     11          1           0        2.188032   -0.519430    1.241024
     12          1           0        2.176827   -1.301763   -1.623377
     13          1           0        0.890356   -1.551826   -0.518066
     14          1           0       -4.938275   -0.903751   -0.862595
     15          1           0       -2.667276   -2.283407   -0.868102
     16          6           0       -4.292414   -0.009736   -0.752534
     17          7           0       -2.153264   -1.396546   -0.769174
     18          1           0       -4.085967    0.392036   -1.743683
     19          8           0       -0.861495    0.913160   -0.099604
     20          6           0       -2.988229   -0.389209   -0.020698
     21          1           0       -4.861379    0.746671   -0.160723
     22          1           0       -1.336732   -1.567772   -0.133343
     23          6           0       -2.046526    0.766957    0.208750
     24          8           0       -2.422653    1.890082    0.796143
     25          1           0       -3.361645   -0.768882    0.954817
     26          1           0       -3.324770    1.985866    1.114966
     27         29           0        0.134522   -0.376964   -0.262786
     28         17           0       -0.074849   -0.772493    1.397882
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.2341245      0.3614158      0.3255919
 Leave Link  202 at Mon Jul 26 16:56:07 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1721.8540382613 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2018
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-07
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     113
 GePol: Fraction of low-weight points (<1% of avg)   =       5.60%
 GePol: Cavity surface area                          =    271.526 Ang**2
 GePol: Cavity volume                                =    284.981 Ang**3
 Leave Link  301 at Mon Jul 26 16:56:07 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.13D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.69D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 16:56:09 2021, MaxMem=  4294967296 cpu:        28.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 16:56:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999088    0.040163   -0.002068    0.014380 Ang=   4.90 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7558 S= 0.5029
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.68567414778    
 Leave Link  401 at Mon Jul 26 16:56:11 2021, MaxMem=  4294967296 cpu:        37.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12216972.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   1971.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.16D-15 for   1217     44.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.77D-15 for   2014.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.25D-12 for   1667   1602.
 E= -2747.02783234768    
 DIIS: error= 1.49D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.02783234768     IErMin= 1 ErrMin= 1.49D-02
 ErrMax= 1.49D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.53D-01 BMatP= 6.53D-01
 IDIUse=3 WtCom= 8.51D-01 WtEn= 1.49D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=2.10D-02 MaxDP=2.40D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.96D-02    CP:  1.17D+00
 E= -2743.92278538692     Delta-E=        3.105046960761 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.40D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.02783234768     IErMin= 1 ErrMin= 1.49D-02
 ErrMax= 6.40D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.82D+01 BMatP= 6.53D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.976D+00 0.237D-01
 Coeff:      0.976D+00 0.237D-01
 Gap=     0.121 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=5.10D-02 MaxDP=8.89D+00 DE= 3.11D+00 OVMax= 3.42D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.15D-03    CP:  9.24D-01  6.50D-02
 E= -2747.09025137828     Delta-E=       -3.167465991357 Rises=F Damp=F
 DIIS: error= 3.92D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.09025137828     IErMin= 3 ErrMin= 3.92D-03
 ErrMax= 3.92D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.10D-02 BMatP= 6.53D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-01 0.414D-01 0.946D+00
 Coeff:      0.125D-01 0.414D-01 0.946D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.44D-03 MaxDP=9.72D-02 DE=-3.17D+00 OVMax= 1.80D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.36D-03    CP:  9.17D-01  8.27D-02  9.95D-01
 E= -2747.09964494956     Delta-E=       -0.009393571284 Rises=F Damp=F
 DIIS: error= 9.01D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.09964494956     IErMin= 4 ErrMin= 9.01D-04
 ErrMax= 9.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.69D-03 BMatP= 8.10D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.116D-01 0.751D-02 0.261D+00 0.743D+00
 Coeff:     -0.116D-01 0.751D-02 0.261D+00 0.743D+00
 Gap=     0.312 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=5.60D-04 MaxDP=4.89D-02 DE=-9.39D-03 OVMax= 9.20D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.54D-04    CP:  9.21D-01  8.65D-02  1.02D+00  8.55D-01
 E= -2747.10048218383     Delta-E=       -0.000837234267 Rises=F Damp=F
 DIIS: error= 8.21D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.10048218383     IErMin= 5 ErrMin= 8.21D-04
 ErrMax= 8.21D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-03 BMatP= 6.69D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.509D-02-0.715D-03 0.494D-01 0.399D+00 0.558D+00
 Coeff:     -0.509D-02-0.715D-03 0.494D-01 0.399D+00 0.558D+00
 Gap=     0.313 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.36D-04 MaxDP=3.14D-02 DE=-8.37D-04 OVMax= 5.46D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.23D-04    CP:  9.18D-01  8.36D-02  1.02D+00  9.11D-01  7.57D-01
 E= -2747.10096088547     Delta-E=       -0.000478701642 Rises=F Damp=F
 DIIS: error= 1.41D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.10096088547     IErMin= 6 ErrMin= 1.41D-04
 ErrMax= 1.41D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-04 BMatP= 2.60D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.175D-02-0.662D-03 0.129D-01 0.925D-01 0.195D+00 0.702D+00
 Coeff:     -0.175D-02-0.662D-03 0.129D-01 0.925D-01 0.195D+00 0.702D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=7.62D-05 MaxDP=8.11D-03 DE=-4.79D-04 OVMax= 2.56D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.45D-05    CP:  9.17D-01  8.26D-02  1.02D+00  9.06D-01  7.36D-01
                    CP:  1.02D+00
 E= -2747.10100344226     Delta-E=       -0.000042556788 Rises=F Damp=F
 DIIS: error= 8.17D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.10100344226     IErMin= 7 ErrMin= 8.17D-05
 ErrMax= 8.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.34D-05 BMatP= 1.34D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.203D-03-0.199D-03-0.429D-02-0.391D-01-0.251D-01 0.345D+00
 Coeff-Com:  0.724D+00
 Coeff:     -0.203D-03-0.199D-03-0.429D-02-0.391D-01-0.251D-01 0.345D+00
 Coeff:      0.724D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=3.56D-05 MaxDP=3.32D-03 DE=-4.26D-05 OVMax= 2.57D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.99D-05    CP:  9.17D-01  8.25D-02  1.02D+00  9.07D-01  7.61D-01
                    CP:  1.07D+00  9.93D-01
 E= -2747.10102904058     Delta-E=       -0.000025598320 Rises=F Damp=F
 DIIS: error= 6.31D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.10102904058     IErMin= 8 ErrMin= 6.31D-05
 ErrMax= 6.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.12D-05 BMatP= 4.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.336D-03 0.807D-04-0.498D-02-0.256D-01-0.403D-01-0.359D-01
 Coeff-Com:  0.146D+00 0.961D+00
 Coeff:      0.336D-03 0.807D-04-0.498D-02-0.256D-01-0.403D-01-0.359D-01
 Coeff:      0.146D+00 0.961D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.40D-05 MaxDP=2.36D-03 DE=-2.56D-05 OVMax= 2.73D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  9.17D-01  8.24D-02  1.02D+00  9.10D-01  7.65D-01
                    CP:  1.14D+00  1.14D+00  1.21D+00
 E= -2747.10104553320     Delta-E=       -0.000016492618 Rises=F Damp=F
 DIIS: error= 5.18D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.10104553320     IErMin= 9 ErrMin= 5.18D-05
 ErrMax= 5.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.68D-06 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.233D-03 0.116D-03-0.561D-03 0.193D-01 0.143D-01-0.193D+00
 Coeff-Com: -0.394D+00 0.188D+00 0.137D+01
 Coeff:      0.233D-03 0.116D-03-0.561D-03 0.193D-01 0.143D-01-0.193D+00
 Coeff:     -0.394D+00 0.188D+00 0.137D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.80D-05 MaxDP=1.69D-03 DE=-1.65D-05 OVMax= 3.82D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.35D-05    CP:  9.17D-01  8.25D-02  1.02D+00  9.13D-01  7.69D-01
                    CP:  1.19D+00  1.25D+00  1.71D+00  1.99D+00
 E= -2747.10106188835     Delta-E=       -0.000016355155 Rises=F Damp=F
 DIIS: error= 3.03D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.10106188835     IErMin=10 ErrMin= 3.03D-05
 ErrMax= 3.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.68D-06 BMatP= 6.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.826D-04 0.610D-06 0.363D-02 0.189D-01 0.268D-01-0.560D-01
 Coeff-Com: -0.200D+00-0.528D+00 0.477D+00 0.126D+01
 Coeff:     -0.826D-04 0.610D-06 0.363D-02 0.189D-01 0.268D-01-0.560D-01
 Coeff:     -0.200D+00-0.528D+00 0.477D+00 0.126D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.58D-05 MaxDP=1.58D-03 DE=-1.64D-05 OVMax= 3.62D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.96D-06    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.76D-01
                    CP:  1.22D+00  1.35D+00  2.16D+00  3.00D+00  1.70D+00
 E= -2747.10106970326     Delta-E=       -0.000007814906 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.10106970326     IErMin=11 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.95D-07 BMatP= 2.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.914D-04-0.243D-04 0.201D-02 0.151D-02 0.590D-02 0.217D-01
 Coeff-Com:  0.331D-01-0.267D+00-0.172D+00 0.515D+00 0.860D+00
 Coeff:     -0.914D-04-0.243D-04 0.201D-02 0.151D-02 0.590D-02 0.217D-01
 Coeff:      0.331D-01-0.267D+00-0.172D+00 0.515D+00 0.860D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=9.31D-06 MaxDP=5.37D-04 DE=-7.81D-06 OVMax= 1.31D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.26D-06    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.75D-01
                    CP:  1.23D+00  1.38D+00  2.28D+00  3.00D+00  1.97D+00
                    CP:  1.17D+00
 E= -2747.10107081089     Delta-E=       -0.000001107632 Rises=F Damp=F
 DIIS: error= 6.66D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.10107081089     IErMin=12 ErrMin= 6.66D-06
 ErrMax= 6.66D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-07 BMatP= 6.95D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04-0.568D-05-0.919D-03-0.320D-02-0.315D-02 0.161D-01
 Coeff-Com:  0.549D-01 0.932D-01-0.147D+00-0.255D+00 0.154D+00 0.109D+01
 Coeff:     -0.128D-04-0.568D-05-0.919D-03-0.320D-02-0.315D-02 0.161D-01
 Coeff:      0.549D-01 0.932D-01-0.147D+00-0.255D+00 0.154D+00 0.109D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=4.20D-06 MaxDP=3.34D-04 DE=-1.11D-06 OVMax= 4.66D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.05D-06    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.76D-01
                    CP:  1.23D+00  1.39D+00  2.31D+00  3.00D+00  2.12D+00
                    CP:  1.41D+00  1.26D+00
 E= -2747.10107102587     Delta-E=       -0.000000214976 Rises=F Damp=F
 DIIS: error= 3.46D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.10107102587     IErMin=13 ErrMin= 3.46D-06
 ErrMax= 3.46D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.70D-08 BMatP= 1.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-04 0.385D-05-0.729D-03-0.674D-03-0.992D-03-0.109D-03
 Coeff-Com:  0.392D-02 0.675D-01-0.144D-02-0.139D+00-0.128D+00 0.185D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.158D-04 0.385D-05-0.729D-03-0.674D-03-0.992D-03-0.109D-03
 Coeff:      0.392D-02 0.675D-01-0.144D-02-0.139D+00-0.128D+00 0.185D+00
 Coeff:      0.102D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=2.42D-04 DE=-2.15D-07 OVMax= 1.56D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.16D-06    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.76D-01
                    CP:  1.23D+00  1.39D+00  2.32D+00  3.00D+00  2.15D+00
                    CP:  1.51D+00  1.34D+00  1.29D+00
 E= -2747.10107107816     Delta-E=       -0.000000052289 Rises=F Damp=F
 DIIS: error= 2.32D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.10107107816     IErMin=14 ErrMin= 2.32D-06
 ErrMax= 2.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.34D-08 BMatP= 3.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.787D-05 0.686D-06 0.121D-03 0.696D-03 0.762D-03-0.398D-02
 Coeff-Com: -0.147D-01-0.172D-01 0.374D-01 0.577D-01-0.591D-01-0.288D+00
 Coeff-Com:  0.153D+00 0.113D+01
 Coeff:      0.787D-05 0.686D-06 0.121D-03 0.696D-03 0.762D-03-0.398D-02
 Coeff:     -0.147D-01-0.172D-01 0.374D-01 0.577D-01-0.591D-01-0.288D+00
 Coeff:      0.153D+00 0.113D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.64D-04 DE=-5.23D-08 OVMax= 9.08D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.38D-07    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.77D-01
                    CP:  1.22D+00  1.39D+00  2.33D+00  3.00D+00  2.16D+00
                    CP:  1.54D+00  1.37D+00  1.55D+00  1.58D+00
 E= -2747.10107110322     Delta-E=       -0.000000025060 Rises=F Damp=F
 DIIS: error= 1.58D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.10107110322     IErMin=15 ErrMin= 1.58D-06
 ErrMax= 1.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.30D-09 BMatP= 1.34D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.470D-05-0.124D-05 0.465D-03 0.492D-03 0.526D-03-0.169D-02
 Coeff-Com: -0.760D-02-0.378D-01 0.155D-01 0.871D-01 0.387D-01-0.187D+00
 Coeff-Com: -0.468D+00 0.383D+00 0.118D+01
 Coeff:     -0.470D-05-0.124D-05 0.465D-03 0.492D-03 0.526D-03-0.169D-02
 Coeff:     -0.760D-02-0.378D-01 0.155D-01 0.871D-01 0.387D-01-0.187D+00
 Coeff:     -0.468D+00 0.383D+00 0.118D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.07D-04 DE=-2.51D-08 OVMax= 8.06D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.05D-07    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.77D-01
                    CP:  1.23D+00  1.39D+00  2.33D+00  3.00D+00  2.17D+00
                    CP:  1.55D+00  1.40D+00  1.87D+00  2.04D+00  1.54D+00
 E= -2747.10107111666     Delta-E=       -0.000000013443 Rises=F Damp=F
 DIIS: error= 8.98D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.10107111666     IErMin=16 ErrMin= 8.98D-07
 ErrMax= 8.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-09 BMatP= 6.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-05-0.611D-06 0.133D-03-0.279D-04-0.104D-03 0.318D-03
 Coeff-Com:  0.174D-02-0.434D-02-0.459D-02 0.484D-02 0.247D-01 0.328D-01
 Coeff-Com: -0.186D+00-0.230D+00 0.348D+00 0.101D+01
 Coeff:     -0.440D-05-0.611D-06 0.133D-03-0.279D-04-0.104D-03 0.318D-03
 Coeff:      0.174D-02-0.434D-02-0.459D-02 0.484D-02 0.247D-01 0.328D-01
 Coeff:     -0.186D+00-0.230D+00 0.348D+00 0.101D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=5.45D-07 MaxDP=3.99D-05 DE=-1.34D-08 OVMax= 4.30D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.46D-07    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.77D-01
                    CP:  1.23D+00  1.39D+00  2.34D+00  3.00D+00  2.17D+00
                    CP:  1.56D+00  1.41D+00  1.95D+00  2.27D+00  1.93D+00
                    CP:  1.39D+00
 E= -2747.10107111989     Delta-E=       -0.000000003233 Rises=F Damp=F
 DIIS: error= 3.49D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.10107111989     IErMin=17 ErrMin= 3.49D-07
 ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.81D-10 BMatP= 1.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.501D-06 0.744D-07-0.125D-03-0.165D-03-0.170D-03 0.427D-03
 Coeff-Com:  0.274D-02 0.114D-01-0.510D-02-0.282D-01-0.875D-02 0.682D-01
 Coeff-Com:  0.119D+00-0.166D+00-0.324D+00 0.192D+00 0.114D+01
 Coeff:      0.501D-06 0.744D-07-0.125D-03-0.165D-03-0.170D-03 0.427D-03
 Coeff:      0.274D-02 0.114D-01-0.510D-02-0.282D-01-0.875D-02 0.682D-01
 Coeff:      0.119D+00-0.166D+00-0.324D+00 0.192D+00 0.114D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=2.61D-05 DE=-3.23D-09 OVMax= 2.18D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.34D-07    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.77D-01
                    CP:  1.23D+00  1.39D+00  2.34D+00  3.00D+00  2.17D+00
                    CP:  1.56D+00  1.42D+00  1.98D+00  2.32D+00  2.16D+00
                    CP:  1.72D+00  1.39D+00
 E= -2747.10107112053     Delta-E=       -0.000000000633 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.10107112053     IErMin=18 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.81D-11 BMatP= 3.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.750D-06 0.106D-06-0.344D-04-0.678D-05 0.376D-04-0.129D-04
 Coeff-Com: -0.225D-05 0.110D-02 0.303D-03-0.220D-02-0.389D-02-0.112D-02
 Coeff-Com:  0.356D-01 0.262D-01-0.724D-01-0.156D+00 0.590D-01 0.111D+01
 Coeff:      0.750D-06 0.106D-06-0.344D-04-0.678D-05 0.376D-04-0.129D-04
 Coeff:     -0.225D-05 0.110D-02 0.303D-03-0.220D-02-0.389D-02-0.112D-02
 Coeff:      0.356D-01 0.262D-01-0.724D-01-0.156D+00 0.590D-01 0.111D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=9.72D-06 DE=-6.33D-10 OVMax= 5.91D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.85D-08    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.77D-01
                    CP:  1.23D+00  1.39D+00  2.34D+00  3.00D+00  2.18D+00
                    CP:  1.56D+00  1.42D+00  1.98D+00  2.31D+00  2.19D+00
                    CP:  1.82D+00  1.62D+00  1.36D+00
 E= -2747.10107112064     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 4.78D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.10107112064     IErMin=19 ErrMin= 4.78D-08
 ErrMax= 4.78D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.65D-11 BMatP= 5.81D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.108D-06-0.806D-08 0.149D-04 0.247D-04 0.369D-04-0.806D-04
 Coeff-Com: -0.445D-03-0.179D-02 0.986D-03 0.428D-02 0.831D-03-0.112D-01
 Coeff-Com: -0.134D-01 0.321D-01 0.432D-01-0.627D-01-0.196D+00 0.211D+00
 Coeff-Com:  0.993D+00
 Coeff:      0.108D-06-0.806D-08 0.149D-04 0.247D-04 0.369D-04-0.806D-04
 Coeff:     -0.445D-03-0.179D-02 0.986D-03 0.428D-02 0.831D-03-0.112D-01
 Coeff:     -0.134D-01 0.321D-01 0.432D-01-0.627D-01-0.196D+00 0.211D+00
 Coeff:      0.993D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=5.01D-08 MaxDP=3.16D-06 DE=-1.16D-10 OVMax= 3.42D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.73D-08    CP:  9.17D-01  8.26D-02  1.02D+00  9.14D-01  7.77D-01
                    CP:  1.23D+00  1.39D+00  2.34D+00  3.00D+00  2.18D+00
                    CP:  1.56D+00  1.42D+00  1.98D+00  2.31D+00  2.20D+00
                    CP:  1.85D+00  1.68D+00  1.56D+00  1.35D+00
 E= -2747.10107112064     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 3.69D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.10107112064     IErMin=20 ErrMin= 3.69D-08
 ErrMax= 3.69D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.31D-12 BMatP= 1.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-06-0.429D-07 0.167D-04 0.696D-05-0.756D-05-0.285D-04
 Coeff-Com: -0.131D-03-0.858D-03 0.343D-03 0.183D-02 0.121D-02-0.296D-02
 Coeff-Com: -0.152D-01 0.136D-02 0.371D-01 0.301D-01-0.812D-01-0.283D+00
 Coeff-Com:  0.333D+00 0.978D+00
 Coeff:     -0.200D-06-0.429D-07 0.167D-04 0.696D-05-0.756D-05-0.285D-04
 Coeff:     -0.131D-03-0.858D-03 0.343D-03 0.183D-02 0.121D-02-0.296D-02
 Coeff:     -0.152D-01 0.136D-02 0.371D-01 0.301D-01-0.812D-01-0.283D+00
 Coeff:      0.333D+00 0.978D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=3.04D-08 MaxDP=3.70D-06 DE= 8.19D-12 OVMax= 3.08D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.10107112083     Delta-E=       -0.000000000193 Rises=F Damp=F
 DIIS: error= 2.75D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.10107112083     IErMin=20 ErrMin= 2.75D-08
 ErrMax= 2.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-12 BMatP= 7.31D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.583D-07-0.283D-05-0.817D-05-0.157D-04 0.101D-04 0.120D-03
 Coeff-Com:  0.511D-03-0.170D-03-0.131D-02-0.379D-03 0.358D-02 0.308D-02
 Coeff-Com: -0.105D-01-0.107D-01 0.231D-01 0.544D-01-0.885D-01-0.281D+00
 Coeff-Com:  0.754D-01 0.123D+01
 Coeff:     -0.583D-07-0.283D-05-0.817D-05-0.157D-04 0.101D-04 0.120D-03
 Coeff:      0.511D-03-0.170D-03-0.131D-02-0.379D-03 0.358D-02 0.308D-02
 Coeff:     -0.105D-01-0.107D-01 0.231D-01 0.544D-01-0.885D-01-0.281D+00
 Coeff:      0.754D-01 0.123D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=2.62D-08 MaxDP=3.95D-06 DE=-1.93D-10 OVMax= 3.03D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.46D-08    CP:  1.00D+00
 E= -2747.10107112086     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.12D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.10107112086     IErMin=20 ErrMin= 2.12D-08
 ErrMax= 2.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.23D-12 BMatP= 2.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.621D-05-0.313D-05 0.274D-05 0.106D-04 0.751D-04 0.339D-03
 Coeff-Com: -0.113D-03-0.885D-03-0.466D-03 0.206D-02 0.548D-02-0.355D-02
 Coeff-Com: -0.146D-01-0.287D-02 0.390D-01 0.807D-01-0.187D+00-0.337D+00
 Coeff-Com:  0.301D+00 0.112D+01
 Coeff:     -0.621D-05-0.313D-05 0.274D-05 0.106D-04 0.751D-04 0.339D-03
 Coeff:     -0.113D-03-0.885D-03-0.466D-03 0.206D-02 0.548D-02-0.355D-02
 Coeff:     -0.146D-01-0.287D-02 0.390D-01 0.807D-01-0.187D+00-0.337D+00
 Coeff:      0.301D+00 0.112D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.62D-06 DE=-3.46D-11 OVMax= 2.60D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.91D-09    CP:  1.00D+00  1.59D+00
 E= -2747.10107112091     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 1.83D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.10107112091     IErMin=20 ErrMin= 1.83D-08
 ErrMax= 1.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.25D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.854D-06 0.246D-05-0.836D-05-0.511D-05-0.951D-04 0.756D-04
 Coeff-Com:  0.176D-03-0.364D-04-0.566D-03-0.157D-03 0.273D-02 0.194D-02
 Coeff-Com: -0.881D-02-0.188D-01 0.498D-01 0.106D+00-0.515D-01-0.544D+00
 Coeff-Com: -0.428D-01 0.151D+01
 Coeff:     -0.854D-06 0.246D-05-0.836D-05-0.511D-05-0.951D-04 0.756D-04
 Coeff:      0.176D-03-0.364D-04-0.566D-03-0.157D-03 0.273D-02 0.194D-02
 Coeff:     -0.881D-02-0.188D-01 0.498D-01 0.106D+00-0.515D-01-0.544D+00
 Coeff:     -0.428D-01 0.151D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=1.51D-06 DE=-5.09D-11 OVMax= 2.93D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.96D-09    CP:  1.00D+00  2.09D+00  2.17D+00
 E= -2747.10107112081     Delta-E=        0.000000000105 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.10107112091     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-13 BMatP= 7.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-05-0.162D-04-0.136D-04 0.589D-04 0.107D-03-0.160D-03
 Coeff-Com: -0.239D-03 0.977D-04 0.443D-03 0.203D-03 0.384D-03-0.977D-03
 Coeff-Com: -0.534D-02-0.982D-02 0.549D-01 0.984D-01-0.145D+00-0.524D+00
 Coeff-Com:  0.786D-01 0.145D+01
 Coeff:     -0.161D-05-0.162D-04-0.136D-04 0.589D-04 0.107D-03-0.160D-03
 Coeff:     -0.239D-03 0.977D-04 0.443D-03 0.203D-03 0.384D-03-0.977D-03
 Coeff:     -0.534D-02-0.982D-02 0.549D-01 0.984D-01-0.145D+00-0.524D+00
 Coeff:      0.786D-01 0.145D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.36D-06 DE= 1.05D-10 OVMax= 2.80D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  5.75D-09    CP:  1.00D+00  2.56D+00  3.00D+00  1.76D+00
 E= -2747.10107112079     Delta-E=        0.000000000022 Rises=F Damp=F
 DIIS: error= 7.80D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.10107112091     IErMin=20 ErrMin= 7.80D-09
 ErrMax= 7.80D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-13 BMatP= 3.74D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-05 0.558D-05 0.382D-04 0.863D-05-0.134D-03-0.762D-04
 Coeff-Com:  0.386D-03 0.504D-03-0.120D-02-0.170D-02 0.254D-02 0.966D-02
 Coeff-Com: -0.131D-01-0.559D-01 0.178D-01 0.283D+00-0.511D-01-0.895D+00
 Coeff-Com:  0.314D+00 0.139D+01
 Coeff:      0.141D-05 0.558D-05 0.382D-04 0.863D-05-0.134D-03-0.762D-04
 Coeff:      0.386D-03 0.504D-03-0.120D-02-0.170D-02 0.254D-02 0.966D-02
 Coeff:     -0.131D-01-0.559D-01 0.178D-01 0.283D+00-0.511D-01-0.895D+00
 Coeff:      0.314D+00 0.139D+01
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=1.17D-06 DE= 2.18D-11 OVMax= 2.41D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.46D-09    CP:  1.00D+00  2.98D+00  3.00D+00  2.46D+00  2.00D+00
 E= -2747.10107112084     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 4.73D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.10107112091     IErMin=20 ErrMin= 4.73D-09
 ErrMax= 4.73D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.26D-14 BMatP= 1.68D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-05 0.297D-04-0.255D-05-0.858D-04-0.220D-04 0.288D-03
 Coeff-Com:  0.973D-04-0.118D-02-0.876D-03 0.337D-02 0.752D-02-0.130D-01
 Coeff-Com: -0.490D-01-0.450D-02 0.205D+00 0.110D+00-0.470D+00-0.268D+00
 Coeff-Com:  0.586D+00 0.894D+00
 Coeff:      0.168D-05 0.297D-04-0.255D-05-0.858D-04-0.220D-04 0.288D-03
 Coeff:      0.973D-04-0.118D-02-0.876D-03 0.337D-02 0.752D-02-0.130D-01
 Coeff:     -0.490D-01-0.450D-02 0.205D+00 0.110D+00-0.470D+00-0.268D+00
 Coeff:      0.586D+00 0.894D+00
 Gap=     0.314 Goal=   None    Shift=    0.000
 Gap=     0.259 Goal=   None    Shift=    0.000
 RMSDP=6.28D-09 MaxDP=5.14D-07 DE=-4.91D-11 OVMax= 9.67D-07

 Error on total polarization charges =  0.01272
 SCF Done:  E(UBHandHLYP) =  -2747.10107112     A.U. after   26 cycles
            NFock= 26  Conv=0.63D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7561 S= 0.5030
 <L.S>= 0.000000000000E+00
 KE= 2.741457675751D+03 PE=-9.950768679857D+03 EE= 2.740355894724D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7561,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:00:12 2021, MaxMem=  4294967296 cpu:      3833.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.79803894D+02


 **** Warning!!: The largest beta MO coefficient is  0.78088897D+02

 Leave Link  801 at Mon Jul 26 17:00:12 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:00:13 2021, MaxMem=  4294967296 cpu:        10.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:00:13 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     210
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:04:50 2021, MaxMem=  4294967296 cpu:      4403.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.42D+02 2.25D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 1.03D+01 4.30D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 5.24D-01 1.49D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 6.16D-03 9.65D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 6.31D-05 7.50D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 7.99D-07 8.65D-05.
     83 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 7.55D-09 5.80D-06.
     42 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.77D-11 4.82D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 5.15D-13 3.82D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 9.77D-15 7.01D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 4.70D-16 1.88D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   636 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      164.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:23:20 2021, MaxMem=  4294967296 cpu:     17750.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     210
 Leave Link  701 at Mon Jul 26 17:23:28 2021, MaxMem=  4294967296 cpu:       133.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:23:28 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:27:14 2021, MaxMem=  4294967296 cpu:      3609.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.23367191D-02-7.62292058D-01-8.38336354D-01
 Polarizability= 2.05363970D+02-3.40382261D+00 1.50219290D+02
                -7.78546439D+00 9.06629358D-01 1.39308836D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.003205555    0.001342693    0.006924708
      2        6          -0.047386693   -0.001045377   -0.002576266
      3        1           0.009364351    0.003748912   -0.001063389
      4        1          -0.003516346   -0.014016312    0.009881309
      5        1          -0.003648714   -0.001030871   -0.007072031
      6        6           0.051991920    0.035422478   -0.018292132
      7        8          -0.112468298    0.241791057    0.061292890
      8        8          -0.013818910   -0.009056217   -0.001285707
      9        1           0.020749293   -0.003701776   -0.000981794
     10        7           0.012843098    0.007665007    0.019066449
     11        1           0.005385643    0.008698440    0.013383214
     12        1          -0.005050575   -0.011858280   -0.020352661
     13        1          -0.096553023   -0.002489601    0.038474502
     14        1          -0.001835582    0.015972741   -0.004172866
     15        1           0.002735091    0.018108634   -0.003491672
     16        6           0.007924004    0.002402260   -0.002980556
     17        7           0.000943990   -0.006680489   -0.027529284
     18        1           0.000047833   -0.001466208   -0.002627051
     19        8           0.213358131   -0.130786806   -0.037717145
     20        6          -0.017697263   -0.015716243    0.011739589
     21        1          -0.013211446   -0.002972285    0.014962482
     22        1           0.024014586   -0.043105255    0.016654221
     23        6           0.055877256    0.027453577   -0.035466891
     24        8           0.007944871   -0.020559718   -0.003293136
     25        1          -0.006135668    0.015614058    0.007281301
     26        1          -0.003745961   -0.006572687    0.005164535
     27       29           0.049049003    0.030343362    0.293063221
     28       17          -0.133955034   -0.137505096   -0.328985841
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.328985841 RMS     0.069406800
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 17:27:14 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.379383773 RMS     0.035085865
 Search for a local minimum.
 Step number   4 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .35086D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.60108.
 Iteration  1 RMS(Cart)=  0.08920396 RMS(Int)=  0.00475442
 Iteration  2 RMS(Cart)=  0.00602164 RMS(Int)=  0.00039380
 Iteration  3 RMS(Cart)=  0.00017295 RMS(Int)=  0.00037835
 Iteration  4 RMS(Cart)=  0.00000034 RMS(Int)=  0.00037835
 ITry= 1 IFail=0 DXMaxC= 3.94D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89919  -0.00462  -0.00697   0.00000  -0.00697   2.89222
    R2        2.07237  -0.00981   0.00277   0.00000   0.00277   2.07514
    R3        2.10219  -0.01722  -0.01375   0.00000  -0.01375   2.08844
    R4        2.07814  -0.00690   0.00113   0.00000   0.00113   2.07927
    R5        2.78829   0.03861   0.06719   0.00000   0.06706   2.85535
    R6        2.80699   0.00118  -0.01806   0.00000  -0.01812   2.78887
    R7        2.08239  -0.01604  -0.00496   0.00000  -0.00496   2.07743
    R8        2.38644  -0.03928  -0.04525   0.00000  -0.04475   2.34169
    R9        2.47761  -0.01273   0.01062   0.00000   0.01062   2.48823
   R10        4.46170   0.03968  -0.00966   0.00000  -0.00970   4.45200
   R11        3.33076   0.17335   0.01172   0.00000   0.01201   3.34277
   R12        3.31746   0.07614   0.02275   0.00000   0.02224   3.33970
   R13        1.85547  -0.02061  -0.02248   0.00000  -0.02248   1.83299
   R14        1.96599  -0.02353  -0.01327   0.00000  -0.01327   1.95272
   R15        2.02552  -0.02000  -0.01856   0.00000  -0.01906   2.00646
   R16        4.04536   0.03075  -0.03795   0.00000  -0.03748   4.00788
   R17        2.68365   0.07569   0.00327   0.00000   0.00295   2.68659
   R18        2.09454  -0.01626  -0.01012   0.00000  -0.01012   2.08442
   R19        1.94607  -0.01864  -0.00356   0.00000  -0.00356   1.94250
   R20        2.05834  -0.00282   0.01220   0.00000   0.01220   2.07054
   R21        2.91562  -0.00986  -0.01375   0.00000  -0.01375   2.90187
   R22        2.10949  -0.02016  -0.01927   0.00000  -0.01927   2.09022
   R23        2.84848  -0.00851  -0.05991   0.00000  -0.05981   2.78867
   R24        1.98225  -0.01403  -0.03040   0.00000  -0.03029   1.95196
   R25        2.33039   0.02395  -0.01316   0.00000  -0.01305   2.31734
   R26        3.09540   0.13718   0.05757   0.00000   0.05747   3.15287
   R27        2.85103   0.00146  -0.01885   0.00000  -0.01861   2.83241
   R28        2.10025  -0.01309  -0.00676   0.00000  -0.00676   2.09349
   R29        3.58519   0.02269  -0.03172   0.00000  -0.03195   3.55324
   R30        2.49838  -0.00933  -0.00416   0.00000  -0.00416   2.49422
   R31        1.81712  -0.00104   0.00178   0.00000   0.00178   1.81890
   R32        3.25016   0.37938   0.05486   0.00000   0.05486   3.30502
    A1        1.93675  -0.00410  -0.01561   0.00000  -0.01561   1.92114
    A2        1.92126   0.00040   0.00338   0.00000   0.00341   1.92467
    A3        1.92360   0.00707   0.01004   0.00000   0.01004   1.93364
    A4        1.90102  -0.00093  -0.00890   0.00000  -0.00885   1.89217
    A5        1.86726  -0.00096   0.01314   0.00000   0.01310   1.88036
    A6        1.91304  -0.00161  -0.00221   0.00000  -0.00219   1.91086
    A7        1.95832   0.00964   0.01672   0.00000   0.01675   1.97507
    A8        1.96418  -0.00996  -0.03171   0.00000  -0.03184   1.93234
    A9        1.84958   0.00147   0.01651   0.00000   0.01645   1.86603
   A10        1.90905   0.00154   0.00221   0.00000   0.00226   1.91132
   A11        1.91167  -0.00477  -0.01581   0.00000  -0.01573   1.89594
   A12        1.86752   0.00166   0.01253   0.00000   0.01244   1.87996
   A13        2.09543   0.01365  -0.00176   0.00000  -0.00179   2.09364
   A14        2.08958   0.00591   0.03438   0.00000   0.03430   2.12389
   A15        1.32536  -0.00211  -0.01552   0.00000  -0.01537   1.30999
   A16        2.09616  -0.01925  -0.03148   0.00000  -0.03110   2.06506
   A17        2.80600  -0.00527  -0.02392   0.00000  -0.02399   2.78201
   A18        2.72488   0.00794   0.01458   0.00000   0.01475   2.73963
   A19        1.93702   0.00835   0.10832   0.00000   0.10832   2.04534
   A20        1.92766  -0.00350  -0.00481   0.00000  -0.00477   1.92288
   A21        1.99929   0.02718  -0.00023   0.00000  -0.00005   1.99924
   A22        1.45569   0.00649   0.00644   0.00000   0.00649   1.46218
   A23        1.89385  -0.00533   0.01912   0.00000   0.01906   1.91291
   A24        1.84649  -0.00097  -0.02079   0.00000  -0.02080   1.82569
   A25        1.89400   0.00165   0.00171   0.00000   0.00173   1.89573
   A26        1.91907  -0.00563  -0.00303   0.00000  -0.00301   1.91606
   A27        1.87779   0.00118   0.00267   0.00000   0.00268   1.88047
   A28        1.94135   0.00213  -0.00906   0.00000  -0.00906   1.93229
   A29        1.90613  -0.00111  -0.00334   0.00000  -0.00336   1.90277
   A30        1.92413   0.00176   0.01121   0.00000   0.01121   1.93533
   A31        1.92488  -0.00679  -0.01815   0.00000  -0.01792   1.90697
   A32        1.88198  -0.01065  -0.02286   0.00000  -0.02315   1.85883
   A33        1.81243   0.02082   0.05647   0.00000   0.05585   1.86828
   A34        2.11280   0.01074   0.07789   0.00000   0.07746   2.19026
   A35        1.97911  -0.01101  -0.03407   0.00000  -0.03401   1.94511
   A36        1.99465  -0.02206  -0.03109   0.00000  -0.03147   1.96318
   A37        1.78887   0.01661   0.06422   0.00000   0.06420   1.85307
   A38        1.81511   0.03141   0.04387   0.00000   0.04398   1.85910
   A39        1.97540  -0.01096  -0.03333   0.00000  -0.03378   1.94162
   A40        1.91561  -0.00670  -0.01262   0.00000  -0.01279   1.90282
   A41        2.04861  -0.00221  -0.03560   0.00000  -0.03528   2.01333
   A42        2.28185  -0.04036  -0.10664   0.00000  -0.10695   2.17491
   A43        1.85851   0.06091   0.11462   0.00000   0.11477   1.97329
   A44        2.14242  -0.02062  -0.00782   0.00000  -0.00766   2.13476
   A45        2.09305  -0.01653  -0.00682   0.00000  -0.00682   2.08623
   A46        1.12934  -0.00091   0.01918   0.00000   0.01894   1.14828
   A47        1.58845  -0.00499   0.02384   0.00000   0.02364   1.61209
   A48        1.63738   0.00852  -0.02038   0.00000  -0.02010   1.61728
   A49        3.03601   0.01423   0.06346   0.00000   0.06312   3.09914
   A50        1.81310   0.00985   0.01827   0.00000   0.01846   1.83156
   A51        1.67116  -0.01646   0.00833   0.00000   0.00822   1.67939
   A52        2.12725  -0.02086   0.01563   0.00000   0.01566   2.14291
   A53        2.67708   0.00471  -0.04174   0.00000  -0.04035   2.63673
   A54        1.85359   0.01788   0.01468   0.00000   0.01468   1.86827
   A55        2.75888   0.00737  -0.00279   0.00000  -0.00267   2.75620
   A56        1.93416   0.01128   0.02776   0.00000   0.02760   1.96176
   A57        1.71984  -0.01098   0.00925   0.00000   0.00956   1.72940
   A58        1.47639   0.01530   0.02229   0.00000   0.02111   1.49751
   A59        1.61892  -0.01167  -0.02335   0.00000  -0.02331   1.59561
   A60        1.58681  -0.01933  -0.02927   0.00000  -0.02873   1.55808
   A61        1.58171   0.01435   0.00459   0.00000   0.00419   1.58590
   A62        1.26125  -0.00196   0.02214   0.00000   0.02224   1.28349
   A63        3.20462  -0.02015   0.07215   0.00000   0.07186   3.27648
   A64        3.22583   0.00353   0.00346   0.00000   0.00354   3.22936
   A65        2.99832   0.00457   0.04759   0.00000   0.04801   3.04633
   A66        3.05989  -0.00470   0.01658   0.00000   0.01690   3.07679
    D1        3.12342  -0.00177  -0.00616   0.00000  -0.00628   3.11714
    D2       -0.99765   0.00007  -0.01504   0.00000  -0.01504  -1.01269
    D3        1.03776  -0.00230  -0.00732   0.00000  -0.00727   1.03049
    D4        1.01767   0.00180   0.01266   0.00000   0.01256   1.03023
    D5       -3.10340   0.00364   0.00377   0.00000   0.00380  -3.09960
    D6       -1.06800   0.00127   0.01149   0.00000   0.01157  -1.05643
    D7       -1.09458  -0.00104   0.00655   0.00000   0.00646  -1.08812
    D8        1.06754   0.00080  -0.00234   0.00000  -0.00230   1.06524
    D9        3.10294  -0.00156   0.00538   0.00000   0.00547   3.10842
   D10       -3.03366  -0.00824  -0.05258   0.00000  -0.05245  -3.08611
   D11        0.03993  -0.00386  -0.02194   0.00000  -0.02213   0.01780
   D12        2.97067  -0.00832  -0.04072   0.00000  -0.04071   2.92996
   D13        1.05697  -0.00344  -0.02496   0.00000  -0.02479   1.03219
   D14       -2.15263   0.00094   0.00568   0.00000   0.00554  -2.14709
   D15        0.77811  -0.00351  -0.01310   0.00000  -0.01305   0.76506
   D16       -0.98469  -0.00359  -0.03220   0.00000  -0.03201  -1.01670
   D17        2.08890   0.00079  -0.00156   0.00000  -0.00169   2.08721
   D18       -1.26355  -0.00366  -0.02034   0.00000  -0.02027  -1.28382
   D19       -1.22353  -0.00106  -0.00783   0.00000  -0.00778  -1.23131
   D20        2.91510  -0.01134  -0.02927   0.00000  -0.02927   2.88583
   D21       -3.04633  -0.00241   0.01194   0.00000   0.01200  -3.03433
   D22        0.96565   0.00545  -0.00721   0.00000  -0.00725   0.95840
   D23       -1.17891  -0.00484  -0.02865   0.00000  -0.02874  -1.20765
   D24       -0.85715   0.00410   0.01257   0.00000   0.01253  -0.84462
   D25        3.03498   0.00155  -0.01773   0.00000  -0.01770   3.01729
   D26        0.89043  -0.00874  -0.03917   0.00000  -0.03919   0.85124
   D27        1.21219   0.00020   0.00204   0.00000   0.00208   1.21426
   D28       -0.09865   0.00947   0.03026   0.00000   0.02990  -0.06875
   D29        3.11121   0.00409  -0.00113   0.00000  -0.00194   3.10927
   D30        0.02285  -0.00306  -0.01257   0.00000  -0.01251   0.01034
   D31        3.09641   0.00261   0.01835   0.00000   0.01844   3.11485
   D32       -2.45448   0.00097  -0.00218   0.00000  -0.00232  -2.45680
   D33       -0.53307   0.00641   0.01159   0.00000   0.01171  -0.52136
   D34       -0.53461   0.00225   0.03550   0.00000   0.03581  -0.49880
   D35        2.68869   0.00694   0.01891   0.00000   0.01890   2.70759
   D36        0.22079   0.00229  -0.00361   0.00000  -0.00311   0.21769
   D37        1.09014  -0.01072   0.01851   0.00000   0.01859   1.10873
   D38        2.02388   0.00488   0.01410   0.00000   0.01404   2.03792
   D39        2.02234   0.00072   0.03801   0.00000   0.03813   2.06048
   D40       -1.03755   0.00542   0.02143   0.00000   0.02123  -1.01632
   D41        2.77775   0.00077  -0.00109   0.00000  -0.00078   2.77696
   D42       -2.63610  -0.01224   0.02103   0.00000   0.02092  -2.61518
   D43       -0.81306   0.01236  -0.06924   0.00000  -0.06963  -0.88268
   D44        2.28521   0.01090  -0.02962   0.00000  -0.02902   2.25619
   D45        0.51545   0.00073   0.00296   0.00000   0.00308   0.51854
   D46        0.62010  -0.00159   0.00389   0.00000   0.00395   0.62404
   D47        0.73107   0.00608   0.02152   0.00000   0.02143   0.75250
   D48       -2.54890  -0.00967  -0.04347   0.00000  -0.04323  -2.59213
   D49       -1.25405  -0.01509  -0.01438   0.00000  -0.01425  -1.26830
   D50       -1.39457   0.00267   0.00588   0.00000   0.00593  -1.38864
   D51       -1.28992   0.00034   0.00681   0.00000   0.00679  -1.28313
   D52       -1.17895   0.00802   0.02444   0.00000   0.02427  -1.15468
   D53        1.82427  -0.00773  -0.04055   0.00000  -0.04039   1.78388
   D54        3.11912  -0.01315  -0.01146   0.00000  -0.01140   3.10771
   D55        1.08727  -0.00829  -0.02657   0.00000  -0.02622   1.06104
   D56       -3.11950   0.00862  -0.01580   0.00000  -0.01611  -3.13562
   D57       -1.04826   0.00009  -0.00749   0.00000  -0.00753  -1.05580
   D58       -1.01123  -0.00802  -0.02099   0.00000  -0.02063  -1.03186
   D59        1.06519   0.00889  -0.01022   0.00000  -0.01052   1.05467
   D60        3.13643   0.00036  -0.00191   0.00000  -0.00194   3.13449
   D61       -3.12837  -0.00923  -0.01822   0.00000  -0.01788   3.13693
   D62       -1.05196   0.00768  -0.00745   0.00000  -0.00777  -1.05973
   D63        1.01928  -0.00086   0.00086   0.00000   0.00081   1.02009
   D64       -1.09626  -0.00370  -0.02839   0.00000  -0.02804  -1.12431
   D65        3.01001   0.00845   0.00150   0.00000   0.00166   3.01167
   D66        0.93203   0.00252   0.00819   0.00000   0.00809   0.94011
   D67       -3.10857   0.00070  -0.02252   0.00000  -0.02203  -3.13060
   D68        0.99770   0.01286   0.00737   0.00000   0.00767   1.00537
   D69       -1.08028   0.00693   0.01406   0.00000   0.01410  -1.06619
   D70        2.74659  -0.00409   0.00146   0.00000   0.00184   2.74842
   D71       -1.49412  -0.00638  -0.00302   0.00000  -0.00232  -1.49644
   D72       -0.47963   0.00355  -0.00231   0.00000  -0.00223  -0.48187
   D73        2.69236   0.00577  -0.00985   0.00000  -0.00977   2.68258
   D74       -2.91082  -0.00527  -0.04243   0.00000  -0.04265  -2.95347
   D75       -3.10592  -0.01012  -0.06091   0.00000  -0.06083   3.11643
   D76        0.16497   0.00399  -0.00288   0.00000  -0.00260   0.16238
   D77       -1.09640   0.00588  -0.02445   0.00000  -0.02446  -1.12086
   D78       -2.18162   0.00890   0.05481   0.00000   0.05470  -2.12692
   D79        0.92531   0.00745   0.06441   0.00000   0.06447   0.98978
   D80       -0.01472   0.00413   0.02333   0.00000   0.02366   0.00894
   D81        3.09222   0.00269   0.03293   0.00000   0.03343   3.12565
   D82        2.10365   0.00578   0.00203   0.00000   0.00208   2.10572
   D83       -1.07260   0.00433   0.01163   0.00000   0.01185  -1.06076
   D84       -2.90925  -0.00113   0.01125   0.00000   0.01169  -2.89756
   D85        0.89503  -0.02023  -0.07441   0.00000  -0.07794   0.81709
   D86       -2.18568  -0.00159   0.01426   0.00000   0.01492  -2.17075
   D87       -2.14978  -0.00237  -0.03030   0.00000  -0.02970  -2.17947
   D88        0.90438  -0.00646  -0.01027   0.00000  -0.00942   0.89496
   D89        2.48151   0.01476   0.00300   0.00000   0.00375   2.48526
   D90        3.13884  -0.00167   0.00102   0.00000   0.00080   3.13964
   D91        0.02463   0.00092  -0.00454   0.00000  -0.00432   0.02030
         Item               Value     Threshold  Converged?
 Maximum Force            0.379384     0.000450     NO 
 RMS     Force            0.035086     0.000300     NO 
 Maximum Displacement     0.393711     0.001800     NO 
 RMS     Displacement     0.091860     0.001200     NO 
 Predicted change in Energy=-2.145583D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:27:14 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.374679    5.301837    0.058093
      2          6           0       -9.212931    4.338776   -0.197390
      3          1           0      -11.332225    4.781102   -0.075331
      4          1           0      -10.334917    6.147025   -0.652851
      5          1           0      -10.343294    5.687041    1.088286
      6          6           0       -7.857779    4.993867   -0.065097
      7          8           0       -6.830233    4.343620   -0.303567
      8          8           0       -7.732079    6.263557    0.260204
      9          1           0       -8.548029    6.762732    0.421153
     10          7           0       -9.289228    3.176678    0.709096
     11          1           0       -9.324938    3.968285   -1.226331
     12          1           0       -9.069640    3.464639    1.676899
     13          1           0       -8.670783    2.359430    0.431617
     14          1           0       -3.926957   -0.952122    0.112263
     15          1           0       -6.423809   -0.506147    0.452017
     16          6           0       -3.841344    0.111683   -0.166409
     17          7           0       -6.268283    0.486780    0.236283
     18          1           0       -3.570722    0.686447    0.726302
     19          8           0       -5.862988    2.921633   -0.717649
     20          6           0       -5.174347    0.605747   -0.746999
     21          1           0       -3.029328    0.200483   -0.912192
     22          1           0       -7.128284    0.824989   -0.225195
     23          6           0       -5.122760    2.047134   -1.154785
     24          8           0       -4.235979    2.504631   -2.018739
     25          1           0       -5.370211   -0.016132   -1.642645
     26          1           0       -3.606282    1.896684   -2.419152
     27         29           0       -7.410191    2.682126   -0.141061
     28         17           0       -7.949376    2.170226   -1.724109
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.530495   0.000000
     3  H    1.098117   2.168400   0.000000
     4  H    1.105154   2.176250   1.787149   0.000000
     5  H    1.100303   2.179106   1.775588   1.800893   0.000000
     6  C    2.538662   1.510987   3.480969   2.794896   2.826406
     7  O    3.689454   2.385067   4.528952   3.956902   4.010440
     8  O    2.819413   2.471254   3.907852   2.760799   2.799382
     9  H    2.366998   2.588485   3.453274   2.173832   2.196624
    10  N    2.473521   1.475808   2.713547   3.430937   2.748956
    11  H    2.128394   1.099331   2.452483   2.468977   3.057552
    12  H    2.774699   2.073067   3.150028   3.771453   2.628256
    13  H    3.420605   2.146482   3.633836   4.276832   3.781733
    14  H    8.982652   7.485386   9.367125   9.594021   9.284421
    15  H    7.035426   5.627985   7.233647   7.796294   7.356819
    16  C    8.347009   6.835438   8.827517   8.878540   8.656456
    17  N    6.330798   4.867945   6.646940   7.026126   6.661406
    18  H    8.248766   6.784337   8.811909   8.801949   8.426429
    19  O    5.159699   3.674381   5.812293   5.514119   5.566150
    20  C    7.053005   5.527001   7.470220   7.572722   7.477021
    21  H    8.995523   7.474848   9.519480   9.423388   9.359398
    22  H    5.537282   4.085734   5.774634   6.228118   5.975037
    23  C    6.296571   4.785156   6.870026   6.650385   6.747908
    24  O    7.058415   5.608159   7.701679   7.233929   7.555173
    25  H    7.497866   5.985021   7.811244   7.975745   8.044608
    26  H    7.971386   6.506500   8.573421   8.152285   8.488596
    27  Cu   3.961153   2.448986   4.448861   4.563056   4.375375
    28  Cl   4.343423   2.937694   4.580263   4.759552   5.099843
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.239168   0.000000
     8  O    1.316714   2.194839   0.000000
     9  H    1.960043   3.054201   0.969977   0.000000
    10  N    2.439384   2.904117   3.486408   3.673156   0.000000
    11  H    2.133738   2.686247   3.164690   3.335675   2.091362
    12  H    2.615663   3.116054   3.410284   3.567408   1.033336
    13  H    2.801421   2.804484   4.019050   4.405026   1.061774
    14  H    7.130049   6.053661   8.158852   8.998261   6.793905
    15  H    5.707349   4.925072   6.897627   7.572970   4.673320
    16  C    6.322794   5.182814   7.291458   8.169123   6.311904
    17  N    4.788648   3.934773   5.959398   6.679745   4.072495
    18  H    6.128542   5.005992   6.974116   7.860531   6.237215
    19  O    2.949435   1.768920   3.951981   4.822900   3.720184
    20  C    5.188583   4.112213   6.290252   7.117217   5.065782
    21  H    6.856240   5.655342   7.762167   8.677384   7.118473
    22  H    4.235249   3.532102   5.493469   6.139237   3.327614
    23  C    4.165451   2.985613   5.156448   6.037625   4.702061
    24  O    4.809412   3.613011   5.616566   6.532861   5.781700
    25  H    5.811776   4.788762   6.973790   7.766003   5.575250
    26  H    5.762755   4.566953   6.578049   7.494440   6.612125
    27  Cu   2.355897   1.767293   3.618187   4.273419   2.120879
    28  Cl   3.276226   2.827378   4.554127   5.104082   2.954427
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.957631   0.000000
    13  H    2.401068   1.712104   0.000000
    14  H    7.425660   6.957230   5.794156   0.000000
    15  H    5.590523   4.926246   3.641544   2.559023   0.000000
    16  C    6.787238   6.478825   5.360362   1.103027   2.726406
    17  N    4.858318   4.334815   3.052373   2.750932   1.027928
    18  H    6.906101   6.233785   5.375531   1.785737   3.104451
    19  O    3.652305   4.038729   3.085546   4.409415   3.665012
    20  C    5.363192   5.405724   4.085292   2.172848   2.057937
    21  H    7.343685   7.337811   6.188125   1.784305   3.725976
    22  H    3.963315   3.788743   2.272710   3.677023   1.651311
    23  C    4.621064   5.060199   3.899060   3.468558   3.285390
    24  O    5.354222   6.159840   5.068808   4.072567   4.467217
    25  H    5.629277   6.068024   4.565045   2.457389   2.395369
    26  H    6.198175   7.006026   5.830111   3.824472   4.685688
    27  Cu   2.549170   2.582842   1.421684   5.040322   3.389657
    28  Cl   2.317966   3.807539   2.281093   5.413056   3.771718
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.488551   0.000000
    18  H    1.095684   2.748967   0.000000
    19  O    3.505242   2.646272   3.512197   0.000000
    20  C    1.535604   1.475701   2.179160   2.416281   0.000000
    21  H    1.106096   3.448447   1.792744   3.933463   2.189208
    22  H    3.363961   1.032933   3.685212   2.497879   2.034261
    23  C    2.522872   2.383694   2.792630   1.226284   1.498849
    24  O    3.051731   3.645148   3.359109   2.124590   2.470550
    25  H    2.129094   2.142387   3.056744   3.119120   1.107826
    26  H    2.883805   4.015646   3.370433   3.006386   2.630863
    27  Cu   4.398237   2.503175   4.413227   1.668429   3.110870
    28  Cl   4.851799   3.082726   5.232468   2.435280   3.332136
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.202786   0.000000
    23  C    2.802040   2.525847   0.000000
    24  O    2.826579   3.795184   1.319886   0.000000
    25  H    2.461751   2.409869   2.134551   2.789656   0.000000
    26  H    2.341133   4.285613   1.980143   0.962522   2.715377
    27  Cu   5.093639   1.880294   2.581316   3.692262   3.700928
    28  Cl   5.361527   2.174994   2.886007   3.740046   3.382143
                   26         27         28
    26  H    0.000000
    27  Cu   4.502926   0.000000
    28  Cl   4.406855   1.748943   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.65D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.092711   -0.429080    0.159756
      2          6           0        2.564690   -0.343827    0.177116
      3          1           0        4.418996   -1.418080    0.508005
      4          1           0        4.526633    0.336920    0.827829
      5          1           0        4.480142   -0.288297   -0.860412
      6          6           0        2.039635    1.004245   -0.258891
      7          8           0        0.821612    1.230980   -0.235446
      8          8           0        2.848637    1.974756   -0.629510
      9          1           0        3.800132    1.786544   -0.620043
     10          7           0        1.973321   -1.399769   -0.667442
     11          1           0        2.245882   -0.526499    1.213224
     12          1           0        2.149580   -1.198269   -1.665496
     13          1           0        0.934593   -1.557358   -0.513906
     14          1           0       -4.781423   -0.865185   -1.162214
     15          1           0       -2.618385   -2.217893   -0.962100
     16          6           0       -4.170415    0.023422   -0.930447
     17          7           0       -2.096483   -1.346275   -0.805461
     18          1           0       -3.849725    0.482719   -1.872109
     19          8           0       -0.896579    0.874781   -0.011801
     20          6           0       -2.955918   -0.387030   -0.085105
     21          1           0       -4.810374    0.738372   -0.380222
     22          1           0       -1.312662   -1.582744   -0.175653
     23          6           0       -2.085699    0.779798    0.272357
     24          8           0       -2.549823    1.835597    0.914212
     25          1           0       -3.362972   -0.831998    0.844189
     26          1           0       -3.474299    1.860104    1.181034
     27         29           0        0.151312   -0.404263   -0.234569
     28         17           0       -0.033696   -0.881557    1.437784
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1758397      0.3638765      0.3280092
 Leave Link  202 at Mon Jul 26 17:27:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1715.4880595899 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2028
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.32D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     112
 GePol: Fraction of low-weight points (<1% of avg)   =       5.52%
 GePol: Cavity surface area                          =    271.672 Ang**2
 GePol: Cavity volume                                =    285.422 Ang**3
 Leave Link  301 at Mon Jul 26 17:27:14 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.16D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.68D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:27:16 2021, MaxMem=  4294967296 cpu:        17.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:27:16 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999821    0.017902   -0.001059    0.006001 Ang=   2.17 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999716   -0.022304    0.001009   -0.008374 Ang=  -2.73 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.99D-01
 Max alpha theta=  4.253 degrees.
 Max  beta theta=  5.195 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7559 S= 0.5029
 Leave Link  401 at Mon Jul 26 17:27:17 2021, MaxMem=  4294967296 cpu:        22.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12338352.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.55D-15 for   2020.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.94D-15 for   1794   1741.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   2020.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.38D-10 for   1575   1553.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.66D-15 for   1151.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.33D-15 for   1695   1215.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    256.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.22D-16 for   2023   1966.
 E= -2747.15331378721    
 DIIS: error= 1.66D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.15331378721     IErMin= 1 ErrMin= 1.66D-03
 ErrMax= 1.66D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.95D-03 BMatP= 2.95D-03
 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   217.155 Goal=   None    Shift=    0.000
 Gap=   214.024 Goal=   None    Shift=    0.000
 GapD=  214.024 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.39D-04 MaxDP=6.91D-02              OVMax= 2.18D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.92D-04    CP:  1.01D+00
 E= -2747.15346844710     Delta-E=       -0.000154659886 Rises=F Damp=F
 DIIS: error= 6.05D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.15346844710     IErMin= 2 ErrMin= 6.05D-05
 ErrMax= 6.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 2.95D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.684D-02 0.993D+00
 Coeff:      0.684D-02 0.993D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=2.36D-03 DE=-1.55D-04 OVMax= 5.84D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.16D-05    CP:  1.01D+00  1.03D+00
 E= -2747.15346953497     Delta-E=       -0.000001087872 Rises=F Damp=F
 DIIS: error= 7.58D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.15346953497     IErMin= 2 ErrMin= 6.05D-05
 ErrMax= 7.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-05 BMatP= 2.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.377D-02 0.530D+00 0.474D+00
 Coeff:     -0.377D-02 0.530D+00 0.474D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=2.95D-05 MaxDP=3.71D-03 DE=-1.09D-06 OVMax= 4.09D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.57D-05    CP:  1.01D+00  1.05D+00  5.95D-01
 E= -2747.15347456935     Delta-E=       -0.000005034377 Rises=F Damp=F
 DIIS: error= 2.14D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.15347456935     IErMin= 4 ErrMin= 2.14D-05
 ErrMax= 2.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-06 BMatP= 2.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-02 0.221D+00 0.262D+00 0.520D+00
 Coeff:     -0.259D-02 0.221D+00 0.262D+00 0.520D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=7.69D-06 MaxDP=5.31D-04 DE=-5.03D-06 OVMax= 1.17D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.63D-06    CP:  1.01D+00  1.05D+00  6.43D-01  7.90D-01
 E= -2747.15347484836     Delta-E=       -0.000000279016 Rises=F Damp=F
 DIIS: error= 7.25D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.15347484836     IErMin= 5 ErrMin= 7.25D-06
 ErrMax= 7.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 2.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.427D-03-0.742D-02 0.305D-01 0.254D+00 0.724D+00
 Coeff:     -0.427D-03-0.742D-02 0.305D-01 0.254D+00 0.724D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=2.23D-04 DE=-2.79D-07 OVMax= 9.37D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  1.01D+00  1.05D+00  6.51D-01  9.21D-01  8.69D-01
 E= -2747.15347491228     Delta-E=       -0.000000063915 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.15347491228     IErMin= 6 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.57D-08 BMatP= 2.64D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-03-0.374D-01-0.199D-01 0.599D-01 0.430D+00 0.567D+00
 Coeff:      0.125D-03-0.374D-01-0.199D-01 0.599D-01 0.430D+00 0.567D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=1.08D-04 DE=-6.39D-08 OVMax= 4.54D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.54D-07    CP:  1.01D+00  1.05D+00  6.65D-01  9.37D-01  9.68D-01
                    CP:  8.27D-01
 E= -2747.15347494003     Delta-E=       -0.000000027752 Rises=F Damp=F
 DIIS: error= 3.09D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.15347494003     IErMin= 7 ErrMin= 3.09D-06
 ErrMax= 3.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-08 BMatP= 8.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03-0.437D-02-0.755D-02-0.590D-01-0.701D-01 0.484D-01
 Coeff-Com:  0.109D+01
 Coeff:      0.124D-03-0.437D-02-0.755D-02-0.590D-01-0.701D-01 0.484D-01
 Coeff:      0.109D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=9.83D-07 MaxDP=9.82D-05 DE=-2.78D-08 OVMax= 7.46D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.13D-07    CP:  1.01D+00  1.05D+00  6.68D-01  9.52D-01  1.02D+00
                    CP:  1.06D+00  1.38D+00
 E= -2747.15347496193     Delta-E=       -0.000000021900 Rises=F Damp=F
 DIIS: error= 2.43D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.15347496193     IErMin= 8 ErrMin= 2.43D-06
 ErrMax= 2.43D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-09 BMatP= 1.49D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-05 0.167D-01 0.714D-02-0.608D-01-0.245D+00-0.290D+00
 Coeff-Com:  0.520D+00 0.105D+01
 Coeff:      0.189D-05 0.167D-01 0.714D-02-0.608D-01-0.245D+00-0.290D+00
 Coeff:      0.520D+00 0.105D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=8.98D-07 MaxDP=6.55D-05 DE=-2.19D-08 OVMax= 8.24D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.62D-07    CP:  1.01D+00  1.05D+00  6.70D-01  9.50D-01  1.04D+00
                    CP:  1.26D+00  1.96D+00  1.60D+00
 E= -2747.15347497919     Delta-E=       -0.000000017259 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.15347497919     IErMin= 9 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-09 BMatP= 8.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.678D-04 0.703D-02 0.601D-02 0.150D-01-0.337D-01-0.102D+00
 Coeff-Com: -0.446D+00 0.285D+00 0.127D+01
 Coeff:     -0.678D-04 0.703D-02 0.601D-02 0.150D-01-0.337D-01-0.102D+00
 Coeff:     -0.446D+00 0.285D+00 0.127D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=8.76D-07 MaxDP=6.45D-05 DE=-1.73D-08 OVMax= 7.64D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.98D-07    CP:  1.01D+00  1.05D+00  6.70D-01  9.52D-01  1.04D+00
                    CP:  1.41D+00  2.45D+00  2.45D+00  1.68D+00
 E= -2747.15347498890     Delta-E=       -0.000000009709 Rises=F Damp=F
 DIIS: error= 7.31D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.15347498890     IErMin=10 ErrMin= 7.31D-07
 ErrMax= 7.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 3.23D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-05-0.497D-02-0.251D-02 0.236D-01 0.686D-01 0.115D+00
 Coeff-Com: -0.234D+00-0.306D+00 0.808D-01 0.126D+01
 Coeff:     -0.388D-05-0.497D-02-0.251D-02 0.236D-01 0.686D-01 0.115D+00
 Coeff:     -0.234D+00-0.306D+00 0.808D-01 0.126D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=5.43D-07 MaxDP=3.55D-05 DE=-9.71D-09 OVMax= 5.53D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.94D-07    CP:  1.01D+00  1.05D+00  6.68D-01  9.57D-01  1.04D+00
                    CP:  1.47D+00  2.55D+00  2.98D+00  2.28D+00  1.60D+00
 E= -2747.15347499190     Delta-E=       -0.000000003009 Rises=F Damp=F
 DIIS: error= 3.19D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.15347499190     IErMin=11 ErrMin= 3.19D-07
 ErrMax= 3.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-04-0.531D-02-0.403D-02 0.690D-02 0.419D-01 0.114D+00
 Coeff-Com:  0.522D-01-0.258D+00-0.497D+00 0.627D+00 0.923D+00
 Coeff:      0.254D-04-0.531D-02-0.403D-02 0.690D-02 0.419D-01 0.114D+00
 Coeff:      0.522D-01-0.258D+00-0.497D+00 0.627D+00 0.923D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=3.30D-07 MaxDP=2.00D-05 DE=-3.01D-09 OVMax= 3.66D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.77D-07    CP:  1.01D+00  1.05D+00  6.67D-01  9.61D-01  1.03D+00
                    CP:  1.51D+00  2.59D+00  3.00D+00  2.64D+00  2.13D+00
                    CP:  1.40D+00
 E= -2747.15347499278     Delta-E=       -0.000000000877 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.15347499278     IErMin=12 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-10 BMatP= 5.41D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-05 0.116D-02 0.272D-03-0.614D-02-0.224D-01-0.177D-01
 Coeff-Com:  0.635D-01 0.832D-01-0.675D-01-0.347D+00 0.104D+00 0.121D+01
 Coeff:      0.344D-05 0.116D-02 0.272D-03-0.614D-02-0.224D-01-0.177D-01
 Coeff:      0.635D-01 0.832D-01-0.675D-01-0.347D+00 0.104D+00 0.121D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=1.57D-05 DE=-8.77D-10 OVMax= 1.85D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.88D-08    CP:  1.01D+00  1.05D+00  6.66D-01  9.65D-01  1.03D+00
                    CP:  1.53D+00  2.61D+00  3.00D+00  2.75D+00  2.42D+00
                    CP:  1.79D+00  1.48D+00
 E= -2747.15347499318     Delta-E=       -0.000000000398 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.15347499318     IErMin=13 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-11 BMatP= 1.23D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.495D-05 0.178D-02 0.116D-02-0.423D-02-0.190D-01-0.335D-01
 Coeff-Com:  0.871D-02 0.969D-01 0.974D-01-0.286D+00-0.188D+00 0.449D+00
 Coeff-Com:  0.876D+00
 Coeff:     -0.495D-05 0.178D-02 0.116D-02-0.423D-02-0.190D-01-0.335D-01
 Coeff:      0.871D-02 0.969D-01 0.974D-01-0.286D+00-0.188D+00 0.449D+00
 Coeff:      0.876D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=7.36D-08 MaxDP=4.92D-06 DE=-3.98D-10 OVMax= 8.68D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  1.01D+00  1.05D+00  6.66D-01  9.66D-01  1.03D+00
                    CP:  1.53D+00  2.60D+00  3.00D+00  2.78D+00  2.48D+00
                    CP:  1.98D+00  1.69D+00  1.32D+00
 E= -2747.15347499320     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 9.20D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.15347499320     IErMin=14 ErrMin= 9.20D-08
 ErrMax= 9.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 4.30D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-05-0.360D-03 0.526D-04 0.162D-02 0.862D-02 0.457D-02
 Coeff-Com: -0.254D-01-0.281D-01 0.341D-01 0.128D+00-0.535D-01-0.454D+00
 Coeff-Com:  0.385D-01 0.135D+01
 Coeff:     -0.182D-05-0.360D-03 0.526D-04 0.162D-02 0.862D-02 0.457D-02
 Coeff:     -0.254D-01-0.281D-01 0.341D-01 0.128D+00-0.535D-01-0.454D+00
 Coeff:      0.385D-01 0.135D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=6.41D-08 MaxDP=5.85D-06 DE=-2.46D-11 OVMax= 8.78D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  1.01D+00  1.05D+00  6.66D-01  9.66D-01  1.03D+00
                    CP:  1.53D+00  2.59D+00  3.00D+00  2.79D+00  2.51D+00
                    CP:  2.07D+00  1.80D+00  1.90D+00  2.11D+00
 E= -2747.15347499324     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 7.13D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.15347499324     IErMin=15 ErrMin= 7.13D-08
 ErrMax= 7.13D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-11 BMatP= 2.07D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-05-0.110D-02-0.529D-03 0.239D-02 0.144D-01 0.183D-01
 Coeff-Com: -0.129D-01-0.640D-01-0.384D-01 0.206D+00 0.720D-01-0.413D+00
 Coeff-Com: -0.438D+00 0.521D+00 0.113D+01
 Coeff:      0.197D-05-0.110D-02-0.529D-03 0.239D-02 0.144D-01 0.183D-01
 Coeff:     -0.129D-01-0.640D-01-0.384D-01 0.206D+00 0.720D-01-0.413D+00
 Coeff:     -0.438D+00 0.521D+00 0.113D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=6.31D-08 MaxDP=6.03D-06 DE=-3.46D-11 OVMax= 8.38D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.06D-08    CP:  1.01D+00  1.05D+00  6.66D-01  9.65D-01  1.03D+00
                    CP:  1.53D+00  2.59D+00  3.00D+00  2.79D+00  2.53D+00
                    CP:  2.13D+00  1.88D+00  2.47D+00  3.00D+00  1.82D+00
 E= -2747.15347499329     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 4.31D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.15347499329     IErMin=16 ErrMin= 4.31D-08
 ErrMax= 4.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.39D-12 BMatP= 1.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.997D-06 0.788D-04-0.294D-05-0.106D-02-0.197D-02-0.224D-02
 Coeff-Com:  0.129D-01 0.587D-02-0.194D-01-0.379D-01 0.266D-01 0.191D+00
 Coeff-Com: -0.771D-01-0.672D+00 0.112D+00 0.146D+01
 Coeff:      0.997D-06 0.788D-04-0.294D-05-0.106D-02-0.197D-02-0.224D-02
 Coeff:      0.129D-01 0.587D-02-0.194D-01-0.379D-01 0.266D-01 0.191D+00
 Coeff:     -0.771D-01-0.672D+00 0.112D+00 0.146D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=6.66D-08 MaxDP=6.48D-06 DE=-5.09D-11 OVMax= 8.79D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.08D-08    CP:  1.01D+00  1.05D+00  6.66D-01  9.65D-01  1.03D+00
                    CP:  1.52D+00  2.58D+00  3.00D+00  2.79D+00  2.56D+00
                    CP:  2.19D+00  1.94D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  2.64D+00
 E= -2747.15347499336     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 2.68D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.15347499336     IErMin=17 ErrMin= 2.68D-08
 ErrMax= 2.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 6.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.100D-05 0.608D-03 0.331D-03-0.171D-02-0.759D-02-0.109D-01
 Coeff-Com:  0.887D-02 0.346D-01 0.206D-01-0.114D+00-0.439D-01 0.242D+00
 Coeff-Com:  0.236D+00-0.343D+00-0.636D+00 0.173D+00 0.144D+01
 Coeff:     -0.100D-05 0.608D-03 0.331D-03-0.171D-02-0.759D-02-0.109D-01
 Coeff:      0.887D-02 0.346D-01 0.206D-01-0.114D+00-0.439D-01 0.242D+00
 Coeff:      0.236D+00-0.343D+00-0.636D+00 0.173D+00 0.144D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=5.69D-08 MaxDP=4.65D-06 DE=-7.00D-11 OVMax= 7.41D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.06D-08    CP:  1.01D+00  1.05D+00  6.66D-01  9.65D-01  1.02D+00
                    CP:  1.52D+00  2.57D+00  3.00D+00  2.78D+00  2.58D+00
                    CP:  2.27D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00
 E= -2747.15347499330     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 2.00D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.15347499336     IErMin=18 ErrMin= 2.00D-08
 ErrMax= 2.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-13 BMatP= 2.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-06-0.135D-03-0.352D-04 0.621D-03 0.229D-02 0.308D-02
 Coeff-Com: -0.728D-02-0.889D-02 0.472D-02 0.363D-01-0.346D-02-0.120D+00
 Coeff-Com: -0.114D-01 0.326D+00 0.629D-01-0.608D+00-0.275D+00 0.160D+01
 Coeff:     -0.298D-06-0.135D-03-0.352D-04 0.621D-03 0.229D-02 0.308D-02
 Coeff:     -0.728D-02-0.889D-02 0.472D-02 0.363D-01-0.346D-02-0.120D+00
 Coeff:     -0.114D-01 0.326D+00 0.629D-01-0.608D+00-0.275D+00 0.160D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=3.49D-08 MaxDP=2.83D-06 DE= 6.00D-11 OVMax= 4.68D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.22D-09    CP:  1.01D+00  1.05D+00  6.66D-01  9.65D-01  1.02D+00
                    CP:  1.51D+00  2.57D+00  3.00D+00  2.78D+00  2.59D+00
                    CP:  2.30D+00  2.03D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.32D+00  1.68D+00
 E= -2747.15347499333     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 1.35D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=17 EnMin= -2747.15347499336     IErMin=19 ErrMin= 1.35D-08
 ErrMax= 1.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.49D-13 BMatP= 9.17D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.413D-06-0.250D-03-0.128D-03 0.672D-03 0.317D-02 0.459D-02
 Coeff-Com: -0.391D-02-0.140D-01-0.857D-02 0.470D-01 0.180D-01-0.103D+00
 Coeff-Com: -0.933D-01 0.145D+00 0.267D+00-0.947D-01-0.585D+00 0.904D-01
 Coeff-Com:  0.133D+01
 Coeff:      0.413D-06-0.250D-03-0.128D-03 0.672D-03 0.317D-02 0.459D-02
 Coeff:     -0.391D-02-0.140D-01-0.857D-02 0.470D-01 0.180D-01-0.103D+00
 Coeff:     -0.933D-01 0.145D+00 0.267D+00-0.947D-01-0.585D+00 0.904D-01
 Coeff:      0.133D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=1.65D-08 MaxDP=1.11D-06 DE=-2.73D-11 OVMax= 2.28D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.71D-09    CP:  1.01D+00  1.05D+00  6.66D-01  9.65D-01  1.02D+00
                    CP:  1.51D+00  2.57D+00  3.00D+00  2.78D+00  2.59D+00
                    CP:  2.32D+00  2.05D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.57D+00  1.98D+00  1.54D+00
 E= -2747.15347499332     Delta-E=        0.000000000010 Rises=F Damp=F
 DIIS: error= 8.93D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.15347499336     IErMin=20 ErrMin= 8.93D-09
 ErrMax= 8.93D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 3.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-06 0.392D-04 0.120D-04-0.203D-03-0.681D-03-0.930D-03
 Coeff-Com:  0.246D-02 0.285D-02-0.239D-02-0.111D-01 0.176D-02 0.403D-01
 Coeff-Com: -0.172D-03-0.117D+00-0.117D-01 0.232D+00 0.768D-01-0.613D+00
 Coeff-Com:  0.629D-01 0.134D+01
 Coeff:      0.121D-06 0.392D-04 0.120D-04-0.203D-03-0.681D-03-0.930D-03
 Coeff:      0.246D-02 0.285D-02-0.239D-02-0.111D-01 0.176D-02 0.403D-01
 Coeff:     -0.172D-03-0.117D+00-0.117D-01 0.232D+00 0.768D-01-0.613D+00
 Coeff:      0.629D-01 0.134D+01
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.260 Goal=   None    Shift=    0.000
 RMSDP=8.52D-09 MaxDP=5.92D-07 DE= 1.00D-11 OVMax= 1.17D-06

 Error on total polarization charges =  0.01282
 SCF Done:  E(UBHandHLYP) =  -2747.15347499     A.U. after   20 cycles
            NFock= 20  Conv=0.85D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7559 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741391886175D+03 PE=-9.938021893433D+03 EE= 2.733988472675D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7559,   after     0.7500
 Leave Link  502 at Mon Jul 26 17:30:22 2021, MaxMem=  4294967296 cpu:      2925.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.74718116D+02


 **** Warning!!: The largest beta MO coefficient is  0.72360936D+02

 Leave Link  801 at Mon Jul 26 17:30:22 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 17:30:23 2021, MaxMem=  4294967296 cpu:        26.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 17:30:24 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     204
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 17:35:00 2021, MaxMem=  4294967296 cpu:      4394.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.38D+02 1.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.65D+00 4.38D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.64D-01 1.45D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.35D-03 8.69D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.66D-05 8.62D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 7.05D-07 6.59D-05.
     83 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.81D-09 4.79D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.21D-11 4.59D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.92D-13 3.75D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 5.28D-15 5.14D-09.
      3 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 5.68D-16 1.84D-09.
      2 vectors produced by pass 11 Test12= 5.05D-14 1.15D-09 XBig12= 4.05D-16 1.54D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   638 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      162.98 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 17:53:29 2021, MaxMem=  4294967296 cpu:     17739.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     204
 Leave Link  701 at Mon Jul 26 17:53:38 2021, MaxMem=  4294967296 cpu:       130.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 17:53:38 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 17:57:23 2021, MaxMem=  4294967296 cpu:      3598.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.79823620D-02-5.57153951D-01-1.10454726D+00
 Polarizability= 2.00690550D+02-2.22662157D+00 1.48778320D+02
                -8.02764061D+00 7.28442604D-02 1.39459025D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002548386    0.002406327    0.005408081
      2        6          -0.033434902    0.013689101    0.001164934
      3        1           0.009626032    0.004213203    0.000147183
      4        1          -0.001755277   -0.010361859    0.007605614
      5        1          -0.002569607   -0.001767457   -0.008040745
      6        6           0.017362713    0.043705716   -0.008824776
      7        8          -0.089910408    0.217935911    0.061020643
      8        8          -0.004366616   -0.007936757   -0.002829728
      9        1           0.005731833   -0.009970655   -0.003057345
     10        7           0.013481541    0.006473112    0.014451523
     11        1           0.004702415    0.007214004    0.012113902
     12        1          -0.005571352   -0.010901252   -0.015065694
     13        1          -0.093123901   -0.006811008    0.038293378
     14        1          -0.000721231    0.012200596   -0.004026880
     15        1           0.002107834    0.017091516   -0.000735076
     16        6           0.008003626    0.000662540    0.000644190
     17        7          -0.003324677   -0.011792497   -0.009835380
     18        1          -0.001261758   -0.004029084   -0.005684412
     19        8           0.205081170   -0.115673253   -0.058911713
     20        6          -0.007814445   -0.017561695    0.001923675
     21        1          -0.009715295   -0.002070964    0.009846460
     22        1           0.018920477   -0.036787528    0.008150499
     23        6           0.036692310    0.005378022   -0.020621718
     24        8          -0.005554251   -0.006063440    0.006445079
     25        1           0.000585637    0.011571498    0.004568411
     26        1          -0.005689419   -0.005205783    0.006399602
     27       29           0.066412573    0.020855435    0.248016430
     28       17          -0.121346638   -0.116463748   -0.288566136
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.288566136 RMS     0.061421990
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 17:57:23 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.332691708 RMS     0.030672446
 Search for a local minimum.
 Step number   5 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .30672D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.60205.
 Iteration  1 RMS(Cart)=  0.03599904 RMS(Int)=  0.00175615
 Iteration  2 RMS(Cart)=  0.00136993 RMS(Int)=  0.00006244
 Iteration  3 RMS(Cart)=  0.00005215 RMS(Int)=  0.00005856
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00005856
 ITry= 1 IFail=0 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.89222  -0.00470  -0.00278   0.00000  -0.00278   2.88943
    R2        2.07514  -0.01041   0.00111   0.00000   0.00111   2.07625
    R3        2.08844  -0.01288  -0.00549   0.00000  -0.00549   2.08294
    R4        2.07927  -0.00822   0.00045   0.00000   0.00045   2.07972
    R5        2.85535   0.01687   0.02692   0.00000   0.02691   2.88226
    R6        2.78887   0.00747  -0.00718   0.00000  -0.00718   2.78169
    R7        2.07743  -0.01425  -0.00198   0.00000  -0.00198   2.07545
    R8        2.34169  -0.02204  -0.01838   0.00000  -0.01831   2.32338
    R9        2.48823  -0.01859   0.00424   0.00000   0.00424   2.49247
   R10        4.45200   0.04553  -0.00384   0.00000  -0.00384   4.44816
   R11        3.34277   0.16204   0.00451   0.00000   0.00455   3.34732
   R12        3.33970   0.06884   0.00939   0.00000   0.00930   3.34900
   R13        1.83299  -0.01046  -0.00898   0.00000  -0.00898   1.82401
   R14        1.95272  -0.01833  -0.00530   0.00000  -0.00530   1.94742
   R15        2.00646  -0.01389  -0.00711   0.00000  -0.00719   1.99927
   R16        4.00788   0.03191  -0.01545   0.00000  -0.01537   3.99251
   R17        2.68659   0.07502   0.00150   0.00000   0.00145   2.68804
   R18        2.08442  -0.01273  -0.00404   0.00000  -0.00404   2.08037
   R19        1.94250  -0.01698  -0.00142   0.00000  -0.00142   1.94108
   R20        2.07054  -0.00705   0.00487   0.00000   0.00487   2.07542
   R21        2.90187  -0.00508  -0.00549   0.00000  -0.00549   2.89638
   R22        2.09022  -0.01394  -0.00770   0.00000  -0.00770   2.08252
   R23        2.78867   0.00417  -0.02400   0.00000  -0.02398   2.76469
   R24        1.95196  -0.00194  -0.01221   0.00000  -0.01218   1.93978
   R25        2.31734   0.01356  -0.00532   0.00000  -0.00531   2.31204
   R26        3.15287   0.11618   0.02307   0.00000   0.02304   3.17592
   R27        2.83241   0.00586  -0.00767   0.00000  -0.00763   2.82478
   R28        2.09349  -0.01029  -0.00270   0.00000  -0.00270   2.09079
   R29        3.55324   0.03009  -0.01253   0.00000  -0.01257   3.54067
   R30        2.49422  -0.01987  -0.00166   0.00000  -0.00166   2.49256
   R31        1.81890  -0.00309   0.00071   0.00000   0.00071   1.81961
   R32        3.30502   0.33269   0.02192   0.00000   0.02192   3.32694
    A1        1.92114  -0.00279  -0.00624   0.00000  -0.00624   1.91490
    A2        1.92467   0.00040   0.00133   0.00000   0.00133   1.92600
    A3        1.93364   0.00440   0.00401   0.00000   0.00401   1.93765
    A4        1.89217  -0.00028  -0.00358   0.00000  -0.00357   1.88860
    A5        1.88036  -0.00060   0.00527   0.00000   0.00526   1.88563
    A6        1.91086  -0.00126  -0.00090   0.00000  -0.00090   1.90996
    A7        1.97507   0.00175   0.00666   0.00000   0.00667   1.98174
    A8        1.93234  -0.00252  -0.01259   0.00000  -0.01261   1.91972
    A9        1.86603   0.00168   0.00663   0.00000   0.00662   1.87265
   A10        1.91132   0.00190   0.00086   0.00000   0.00086   1.91218
   A11        1.89594  -0.00192  -0.00636   0.00000  -0.00635   1.88959
   A12        1.87996  -0.00105   0.00506   0.00000   0.00504   1.88500
   A13        2.09364   0.01390  -0.00069   0.00000  -0.00070   2.09295
   A14        2.12389  -0.00165   0.01378   0.00000   0.01378   2.13766
   A15        1.30999   0.00151  -0.00630   0.00000  -0.00627   1.30372
   A16        2.06506  -0.01217  -0.01281   0.00000  -0.01275   2.05231
   A17        2.78201  -0.00028  -0.00951   0.00000  -0.00953   2.77248
   A18        2.73963   0.00279   0.00572   0.00000   0.00575   2.74538
   A19        2.04534  -0.01039   0.04328   0.00000   0.04328   2.08863
   A20        1.92288  -0.00385  -0.00195   0.00000  -0.00194   1.92094
   A21        1.99924   0.02830  -0.00020   0.00000  -0.00017   1.99907
   A22        1.46218   0.00727   0.00254   0.00000   0.00255   1.46473
   A23        1.91291  -0.00486   0.00768   0.00000   0.00767   1.92058
   A24        1.82569  -0.00144  -0.00831   0.00000  -0.00831   1.81738
   A25        1.89573   0.00080   0.00067   0.00000   0.00067   1.89640
   A26        1.91606  -0.00336  -0.00122   0.00000  -0.00122   1.91484
   A27        1.88047   0.00026   0.00106   0.00000   0.00106   1.88154
   A28        1.93229   0.00122  -0.00362   0.00000  -0.00362   1.92867
   A29        1.90277  -0.00074  -0.00132   0.00000  -0.00133   1.90144
   A30        1.93533   0.00180   0.00448   0.00000   0.00448   1.93981
   A31        1.90697  -0.00415  -0.00740   0.00000  -0.00736   1.89961
   A32        1.85883  -0.00620  -0.00896   0.00000  -0.00901   1.84982
   A33        1.86828   0.01404   0.02294   0.00000   0.02284   1.89111
   A34        2.19026   0.00379   0.03138   0.00000   0.03132   2.22158
   A35        1.94511  -0.00456  -0.01365   0.00000  -0.01364   1.93147
   A36        1.96318  -0.01034  -0.01220   0.00000  -0.01226   1.95092
   A37        1.85307   0.00725   0.02568   0.00000   0.02568   1.87874
   A38        1.85910   0.01560   0.01746   0.00000   0.01748   1.87657
   A39        1.94162  -0.00457  -0.01305   0.00000  -0.01312   1.92849
   A40        1.90282  -0.00402  -0.00494   0.00000  -0.00497   1.89785
   A41        2.01333   0.00352  -0.01441   0.00000  -0.01438   1.99895
   A42        2.17491  -0.01593  -0.04243   0.00000  -0.04248   2.13242
   A43        1.97329   0.02266   0.04570   0.00000   0.04573   2.01902
   A44        2.13476  -0.00675  -0.00322   0.00000  -0.00319   2.13157
   A45        2.08623  -0.01733  -0.00272   0.00000  -0.00272   2.08351
   A46        1.14828  -0.00562   0.00781   0.00000   0.00777   1.15605
   A47        1.61209  -0.00792   0.00965   0.00000   0.00962   1.62171
   A48        1.61728   0.01286  -0.00831   0.00000  -0.00827   1.60901
   A49        3.09914   0.00831   0.02556   0.00000   0.02552   3.12466
   A50        1.83156   0.00759   0.00719   0.00000   0.00722   1.83878
   A51        1.67939  -0.01766   0.00339   0.00000   0.00337   1.68276
   A52        2.14291  -0.02029   0.00623   0.00000   0.00623   2.14914
   A53        2.63673   0.00508  -0.01751   0.00000  -0.01732   2.61941
   A54        1.86827   0.01601   0.00586   0.00000   0.00587   1.87415
   A55        2.75620   0.00685  -0.00118   0.00000  -0.00117   2.75504
   A56        1.96176   0.01173   0.01119   0.00000   0.01117   1.97293
   A57        1.72940  -0.00871   0.00351   0.00000   0.00356   1.73296
   A58        1.49751   0.01418   0.00961   0.00000   0.00944   1.50694
   A59        1.59561  -0.00915  -0.00936   0.00000  -0.00935   1.58626
   A60        1.55808  -0.01935  -0.01202   0.00000  -0.01194   1.54614
   A61        1.58590   0.01135   0.00207   0.00000   0.00201   1.58791
   A62        1.28349  -0.00279   0.00879   0.00000   0.00881   1.29231
   A63        3.27648  -0.02338   0.02900   0.00000   0.02896   3.30544
   A64        3.22936   0.00494   0.00134   0.00000   0.00135   3.23072
   A65        3.04633   0.00166   0.01877   0.00000   0.01884   3.06518
   A66        3.07679  -0.00441   0.00643   0.00000   0.00649   3.08328
    D1        3.11714  -0.00136  -0.00239   0.00000  -0.00241   3.11474
    D2       -1.01269   0.00050  -0.00601   0.00000  -0.00601  -1.01870
    D3        1.03049  -0.00113  -0.00296   0.00000  -0.00295   1.02754
    D4        1.03023   0.00050   0.00511   0.00000   0.00510   1.03533
    D5       -3.09960   0.00236   0.00149   0.00000   0.00149  -3.09811
    D6       -1.05643   0.00073   0.00455   0.00000   0.00456  -1.05187
    D7       -1.08812  -0.00111   0.00267   0.00000   0.00265  -1.08546
    D8        1.06524   0.00075  -0.00096   0.00000  -0.00095   1.06429
    D9        3.10842  -0.00088   0.00210   0.00000   0.00211   3.11053
   D10       -3.08611  -0.00627  -0.02108   0.00000  -0.02107  -3.10718
   D11        0.01780  -0.00388  -0.00865   0.00000  -0.00868   0.00912
   D12        2.92996  -0.00444  -0.01628   0.00000  -0.01627   2.91368
   D13        1.03219  -0.00567  -0.01008   0.00000  -0.01006   1.02213
   D14       -2.14709  -0.00328   0.00235   0.00000   0.00233  -2.14476
   D15        0.76506  -0.00384  -0.00527   0.00000  -0.00526   0.75980
   D16       -1.01670  -0.00438  -0.01297   0.00000  -0.01295  -1.02965
   D17        2.08721  -0.00198  -0.00054   0.00000  -0.00056   2.08665
   D18       -1.28382  -0.00255  -0.00817   0.00000  -0.00815  -1.29198
   D19       -1.23131   0.00169  -0.00316   0.00000  -0.00315  -1.23446
   D20        2.88583  -0.01005  -0.01170   0.00000  -0.01170   2.87413
   D21       -3.03433   0.00057   0.00474   0.00000   0.00475  -3.02958
   D22        0.95840   0.00351  -0.00286   0.00000  -0.00286   0.95554
   D23       -1.20765  -0.00823  -0.01139   0.00000  -0.01141  -1.21906
   D24       -0.84462   0.00239   0.00505   0.00000   0.00504  -0.83958
   D25        3.01729   0.00166  -0.00711   0.00000  -0.00710   3.01019
   D26        0.85124  -0.01008  -0.01564   0.00000  -0.01564   0.83559
   D27        1.21426   0.00054   0.00080   0.00000   0.00080   1.21506
   D28       -0.06875   0.01116   0.01230   0.00000   0.01228  -0.05646
   D29        3.10927   0.00864   0.00003   0.00000  -0.00006   3.10920
   D30        0.01034  -0.00165  -0.00506   0.00000  -0.00505   0.00529
   D31        3.11485   0.00124   0.00728   0.00000   0.00730   3.12215
   D32       -2.45680   0.00001  -0.00078   0.00000  -0.00081  -2.45761
   D33       -0.52136   0.00427   0.00456   0.00000   0.00457  -0.51679
   D34       -0.49880   0.00106   0.01400   0.00000   0.01404  -0.48476
   D35        2.70759   0.00546   0.00756   0.00000   0.00755   2.71514
   D36        0.21769   0.00100  -0.00174   0.00000  -0.00168   0.21601
   D37        1.10873  -0.01016   0.00735   0.00000   0.00736   1.11609
   D38        2.03792   0.00250   0.00567   0.00000   0.00567   2.04358
   D39        2.06048  -0.00072   0.01511   0.00000   0.01513   2.07561
   D40       -1.01632   0.00369   0.00868   0.00000   0.00865  -1.00767
   D41        2.77696  -0.00077  -0.00062   0.00000  -0.00059   2.77638
   D42       -2.61518  -0.01193   0.00847   0.00000   0.00845  -2.60672
   D43       -0.88268   0.01472  -0.02744   0.00000  -0.02744  -0.91012
   D44        2.25619   0.01048  -0.01220   0.00000  -0.01209   2.24410
   D45        0.51854  -0.00262   0.00111   0.00000   0.00113   0.51967
   D46        0.62404  -0.00294   0.00152   0.00000   0.00154   0.62558
   D47        0.75250   0.00451   0.00865   0.00000   0.00863   0.76113
   D48       -2.59213  -0.00864  -0.01751   0.00000  -0.01749  -2.60962
   D49       -1.26830  -0.01429  -0.00583   0.00000  -0.00581  -1.27411
   D50       -1.38864  -0.00040   0.00233   0.00000   0.00234  -1.38630
   D51       -1.28313  -0.00072   0.00273   0.00000   0.00274  -1.28039
   D52       -1.15468   0.00673   0.00987   0.00000   0.00984  -1.14484
   D53        1.78388  -0.00642  -0.01629   0.00000  -0.01628   1.76760
   D54        3.10771  -0.01208  -0.00462   0.00000  -0.00461   3.10311
   D55        1.06104  -0.00442  -0.01083   0.00000  -0.01077   1.05027
   D56       -3.13562   0.00529  -0.00612   0.00000  -0.00617   3.14140
   D57       -1.05580  -0.00082  -0.00296   0.00000  -0.00297  -1.05877
   D58       -1.03186  -0.00402  -0.00861   0.00000  -0.00855  -1.04041
   D59        1.05467   0.00570  -0.00390   0.00000  -0.00395   1.05072
   D60        3.13449  -0.00042  -0.00074   0.00000  -0.00075   3.13374
   D61        3.13693  -0.00512  -0.00749   0.00000  -0.00743   3.12950
   D62       -1.05973   0.00460  -0.00278   0.00000  -0.00283  -1.06256
   D63        1.02009  -0.00151   0.00037   0.00000   0.00036   1.02046
   D64       -1.12431  -0.00078  -0.01155   0.00000  -0.01150  -1.13580
   D65        3.01167   0.00444   0.00051   0.00000   0.00053   3.01220
   D66        0.94011   0.00236   0.00333   0.00000   0.00332   0.94343
   D67       -3.13060   0.00115  -0.00929   0.00000  -0.00921  -3.13982
   D68        1.00537   0.00637   0.00277   0.00000   0.00281   1.00818
   D69       -1.06619   0.00429   0.00559   0.00000   0.00560  -1.06059
   D70        2.74842  -0.00633   0.00035   0.00000   0.00042   2.74884
   D71       -1.49644  -0.00734  -0.00163   0.00000  -0.00151  -1.49795
   D72       -0.48187   0.00067  -0.00097   0.00000  -0.00099  -0.48285
   D73        2.68258   0.00213  -0.00398   0.00000  -0.00398   2.67860
   D74       -2.95347  -0.00265  -0.01682   0.00000  -0.01686  -2.97032
   D75        3.11643  -0.00871  -0.02439   0.00000  -0.02437   3.09206
   D76        0.16238   0.00254  -0.00132   0.00000  -0.00126   0.16112
   D77       -1.12086   0.00591  -0.00976   0.00000  -0.00976  -1.13062
   D78       -2.12692   0.00537   0.02197   0.00000   0.02196  -2.10497
   D79        0.98978   0.00413   0.02569   0.00000   0.02570   1.01549
   D80        0.00894   0.00394   0.00913   0.00000   0.00919   0.01813
   D81        3.12565   0.00270   0.01285   0.00000   0.01294   3.13858
   D82        2.10572   0.00523   0.00079   0.00000   0.00080   2.10652
   D83       -1.06076   0.00399   0.00451   0.00000   0.00454  -1.05621
   D84       -2.89756  -0.00032   0.00423   0.00000   0.00431  -2.89325
   D85        0.81709  -0.01499  -0.02760   0.00000  -0.02816   0.78894
   D86       -2.17075  -0.00145   0.00530   0.00000   0.00541  -2.16535
   D87       -2.17947  -0.00100  -0.01247   0.00000  -0.01238  -2.19185
   D88        0.89496  -0.00504  -0.00461   0.00000  -0.00448   0.89048
   D89        2.48526   0.01257   0.00075   0.00000   0.00086   2.48613
   D90        3.13964  -0.00098   0.00054   0.00000   0.00050   3.14014
   D91        0.02030   0.00059  -0.00195   0.00000  -0.00191   0.01839
         Item               Value     Threshold  Converged?
 Maximum Force            0.332692     0.000450     NO 
 RMS     Force            0.030672     0.000300     NO 
 Maximum Displacement     0.172765     0.001800     NO 
 RMS     Displacement     0.037105     0.001200     NO 
 Predicted change in Energy=-7.117373D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 17:57:23 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.373185    5.291942    0.092698
      2          6           0       -9.218770    4.332951   -0.199825
      3          1           0      -11.331048    4.770583   -0.040837
      4          1           0      -10.346666    6.147066   -0.602290
      5          1           0      -10.327327    5.660525    1.128669
      6          6           0       -7.843062    4.979835   -0.076205
      7          8           0       -6.832665    4.323788   -0.321813
      8          8           0       -7.682904    6.244463    0.262497
      9          1           0       -8.456606    6.791614    0.445981
     10          7           0       -9.296191    3.165054    0.692829
     11          1           0       -9.341472    3.979636   -1.232460
     12          1           0       -9.060143    3.440990    1.657263
     13          1           0       -8.699835    2.343691    0.394462
     14          1           0       -3.941809   -0.894828    0.185607
     15          1           0       -6.418503   -0.492749    0.423301
     16          6           0       -3.857541    0.158344   -0.123713
     17          7           0       -6.275845    0.500418    0.203406
     18          1           0       -3.620656    0.766127    0.759841
     19          8           0       -5.875398    2.897321   -0.753594
     20          6           0       -5.176318    0.619030   -0.754389
     21          1           0       -3.025700    0.232842   -0.842699
     22          1           0       -7.138822    0.815370   -0.254576
     23          6           0       -5.112819    2.046935   -1.192014
     24          8           0       -4.215569    2.475851   -2.058473
     25          1           0       -5.364239   -0.016280   -1.640492
     26          1           0       -3.587637    1.851329   -2.436424
     27         29           0       -7.434209    2.663668   -0.170494
     28         17           0       -7.986681    2.157234   -1.763545
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.529022   0.000000
     3  H    1.098703   2.162989   0.000000
     4  H    1.102247   2.173739   1.782959   0.000000
     5  H    1.100542   2.180883   1.779662   1.798143   0.000000
     6  C    2.554890   1.525226   3.494437   2.811980   2.843701
     7  O    3.693835   2.389238   4.529241   3.968780   4.012908
     8  O    2.858975   2.495297   3.946301   2.802316   2.843276
     9  H    2.459085   2.653861   3.547389   2.255358   2.290201
    10  N    2.458399   1.472009   2.693815   3.416611   2.735064
    11  H    2.131343   1.098282   2.450301   2.470887   3.061410
    12  H    2.756441   2.066285   3.131832   3.752808   2.609886
    13  H    3.403432   2.140007   3.605909   4.262773   3.766853
    14  H    8.924536   7.438047   9.313915   9.551505   9.199829
    15  H    7.015088   5.614015   7.214652   7.782637   7.323881
    16  C    8.297847   6.795286   8.782535   8.843221   8.584905
    17  N    6.305486   4.848888   6.621862   7.007522   6.625506
    18  H    8.156269   6.706867   8.725073   8.720614   8.310872
    19  O    5.165318   3.680466   5.812165   5.529555   5.567575
    20  C    7.039963   5.517442   7.458234   7.570654   7.449528
    21  H    8.969670   7.455085   9.498046   9.414477   9.309124
    22  H    5.533661   4.086876   5.767509   6.232026   5.962840
    23  C    6.312844   4.803034   6.885480   6.674728   6.755346
    24  O    7.104515   5.651142   7.743817   7.293054   7.592998
    25  H    7.501380   5.987381   7.815099   7.993076   8.032846
    26  H    8.017352   6.547555   8.615179   8.215953   8.523104
    27  Cu   3.951540   2.443772   4.431846   4.561021   4.363383
    28  Cl   4.355161   2.949069   4.580623   4.778786   5.110438
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.229480   0.000000
     8  O    1.318960   2.180211   0.000000
     9  H    1.982841   3.052353   0.965223   0.000000
    10  N    2.448760   2.905361   3.502948   3.730653   0.000000
    11  H    2.140692   2.691065   3.180439   3.392252   2.091013
    12  H    2.618060   3.107689   3.420763   3.613605   1.030530
    13  H    2.811555   2.814277   4.033310   4.454866   1.057970
    14  H    7.056910   5.987360   8.060470   8.918104   6.738643
    15  H    5.676976   4.891396   6.856720   7.564147   4.661894
    16  C    6.255670   5.122649   7.198847   8.091738   6.267851
    17  N    4.753896   3.899239   5.914167   6.662860   4.057377
    18  H    6.023538   4.913647   6.838229   7.732490   6.162064
    19  O    2.944048   1.771328   3.937369   4.823601   3.723660
    20  C    5.156362   4.081156   6.241997   7.092388   5.054703
    21  H    6.806499   5.612499   7.684438   8.612370   7.090470
    22  H    4.227356   3.522393   5.480734   6.159775   3.327586
    23  C    4.159466   2.983149   5.132268   6.031245   4.722649
    24  O    4.833014   3.644180   5.622433   6.548625   5.818710
    25  H    5.792471   4.767744   6.942224   7.762958   5.570055
    26  H    5.785052   4.595089   6.584452   7.511427   6.641211
    27  Cu   2.353865   1.772216   3.615443   4.297124   2.112745
    28  Cl   3.291629   2.846805   4.571933   5.155610   2.960454
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.952929   0.000000
    13  H    2.394764   1.711302   0.000000
    14  H    7.411321   6.867491   5.759377   0.000000
    15  H    5.593525   4.896451   3.640151   2.520353   0.000000
    16  C    6.775330   6.404272   5.337795   1.100887   2.698458
    17  N    4.854353   4.302671   3.051210   2.719329   1.027174
    18  H    6.857378   6.127664   5.331065   1.786521   3.086418
    19  O    3.662566   4.031180   3.098707   4.359043   3.629411
    20  C    5.373149   5.372487   4.087723   2.167804   2.041086
    21  H    7.353867   7.277123   6.179162   1.779974   3.693284
    22  H    3.977500   3.773657   2.278986   3.652318   1.639986
    23  C    4.649567   5.063904   3.933402   3.452980   3.280861
    24  O    5.405419   6.181269   5.113022   4.058611   4.452495
    25  H    5.652629   6.040497   4.564723   2.475842   2.365953
    26  H    6.251867   7.016667   5.864376   3.813379   4.656880
    27  Cu   2.548960   2.566824   1.422452   4.998656   3.368564
    28  Cl   2.332093   3.808185   2.280427   5.429113   3.776756
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.464186   0.000000
    18  H    1.098263   2.725848   0.000000
    19  O    3.459840   2.611772   3.452004   0.000000
    20  C    1.532696   1.463010   2.175917   2.383133   0.000000
    21  H    1.102021   3.424817   1.790670   3.902328   2.186801
    22  H    3.348972   1.026485   3.661824   2.485917   2.034646
    23  C    2.506744   2.385695   2.770696   1.223476   1.494811
    24  O    3.040118   3.641864   3.349623   2.152993   2.464033
    25  H    2.145053   2.120840   3.068198   3.088194   1.106396
    26  H    2.878832   4.002515   3.375627   3.026527   2.621395
    27  Cu   4.367080   2.482189   4.359973   1.680623   3.101540
    28  Cl   4.871797   3.088834   5.231140   2.454638   3.358959
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.195592   0.000000
    23  C    2.787296   2.549554   0.000000
    24  O    2.815135   3.815318   1.319007   0.000000
    25  H    2.483405   2.400322   2.126311   2.775765   0.000000
    26  H    2.339921   4.294716   1.978131   0.962899   2.697738
    27  Cu   5.078949   1.873641   2.610117   3.736226   3.691584
    28  Cl   5.400238   2.190080   2.932217   3.796023   3.408300
                   26         27         28
    26  H    0.000000
    27  Cu   4.537670   0.000000
    28  Cl   4.460711   1.760543   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.09D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.095491   -0.410171    0.111412
      2          6           0        2.569411   -0.331168    0.163809
      3          1           0        4.426652   -1.404847    0.440199
      4          1           0        4.541538    0.340959    0.783569
      5          1           0        4.464134   -0.249640   -0.913051
      6          6           0        2.015548    1.030953   -0.241378
      7          8           0        0.803667    1.235243   -0.206276
      8          8           0        2.793125    2.030679   -0.609584
      9          1           0        3.750288    1.908257   -0.632109
     10          7           0        1.981754   -1.376048   -0.690413
     11          1           0        2.267530   -0.530907    1.200725
     12          1           0        2.139031   -1.150561   -1.683596
     13          1           0        0.953809   -1.557658   -0.518231
     14          1           0       -4.709489   -0.838544   -1.280049
     15          1           0       -2.598156   -2.187340   -1.005822
     16          6           0       -4.115321    0.044210   -0.997807
     17          7           0       -2.073121   -1.323649   -0.822899
     18          1           0       -3.749559    0.528769   -1.913013
     19          8           0       -0.911305    0.856676    0.024285
     20          6           0       -2.940900   -0.384959   -0.111407
     21          1           0       -4.781147    0.742234   -0.464994
     22          1           0       -1.302443   -1.588139   -0.198581
     23          6           0       -2.101036    0.781325    0.299529
     24          8           0       -2.600492    1.806615    0.962178
     25          1           0       -3.361134   -0.857741    0.796333
     26          1           0       -3.532220    1.803343    1.205173
     27         29           0        0.158378   -0.415201   -0.225910
     28         17           0       -0.016551   -0.931430    1.448132
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1531250      0.3652444      0.3292524
 Leave Link  202 at Mon Jul 26 17:57:23 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1713.4728948138 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2033
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     111
 GePol: Fraction of low-weight points (<1% of avg)   =       5.46%
 GePol: Cavity surface area                          =    271.820 Ang**2
 GePol: Cavity volume                                =    285.520 Ang**3
 Leave Link  301 at Mon Jul 26 17:57:23 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.16D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.65D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 17:57:24 2021, MaxMem=  4294967296 cpu:        11.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 17:57:24 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999969    0.007418   -0.000464    0.002431 Ang=   0.90 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999938   -0.010487    0.000595   -0.003569 Ang=  -1.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.98D-01
 Max alpha theta=  1.683 degrees.
 Max  beta theta=  2.057 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7558 S= 0.5029
 Leave Link  401 at Mon Jul 26 17:57:26 2021, MaxMem=  4294967296 cpu:        15.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12399267.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2002.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.02D-15 for   1580   1250.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   2002.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.77D-12 for   1628   1624.
 E= -2747.16747037232    
 DIIS: error= 3.35D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.16747037232     IErMin= 1 ErrMin= 3.35D-04
 ErrMax= 3.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-04 BMatP= 1.10D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.35D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   218.627 Goal=   None    Shift=    0.000
 Gap=   214.646 Goal=   None    Shift=    0.000
 RMSDP=9.83D-05 MaxDP=1.44D-02              OVMax= 3.58D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.59D-05    CP:  1.00D+00
 E= -2747.16747432399     Delta-E=       -0.000003951664 Rises=F Damp=F
 DIIS: error= 8.80D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.16747432399     IErMin= 2 ErrMin= 8.80D-06
 ErrMax= 8.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-07 BMatP= 1.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-02 0.996D+00
 Coeff:      0.400D-02 0.996D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.14D-06 MaxDP=3.91D-04 DE=-3.95D-06 OVMax= 8.93D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.81D-06    CP:  1.00D+00  1.03D+00
 E= -2747.16747435368     Delta-E=       -0.000000029697 Rises=F Damp=F
 DIIS: error= 1.13D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.16747435368     IErMin= 2 ErrMin= 8.80D-06
 ErrMax= 1.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.04D-07 BMatP= 5.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.260D-02 0.527D+00 0.475D+00
 Coeff:     -0.260D-02 0.527D+00 0.475D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.86D-06 MaxDP=6.26D-04 DE=-2.97D-08 OVMax= 6.38D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.46D-06    CP:  1.00D+00  1.06D+00  6.11D-01
 E= -2747.16747447064     Delta-E=       -0.000000116961 Rises=F Damp=F
 DIIS: error= 2.82D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.16747447064     IErMin= 4 ErrMin= 2.82D-06
 ErrMax= 2.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.08D-08 BMatP= 5.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-02 0.214D+00 0.259D+00 0.529D+00
 Coeff:     -0.171D-02 0.214D+00 0.259D+00 0.529D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=8.77D-05 DE=-1.17D-07 OVMax= 1.74D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.00D+00  1.06D+00  6.60D-01  8.06D-01
 E= -2747.16747447707     Delta-E=       -0.000000006424 Rises=F Damp=F
 DIIS: error= 1.01D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.16747447707     IErMin= 5 ErrMin= 1.01D-06
 ErrMax= 1.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 5.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.258D-03-0.127D-01 0.280D-01 0.264D+00 0.721D+00
 Coeff:     -0.258D-03-0.127D-01 0.280D-01 0.264D+00 0.721D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.84D-07 MaxDP=3.74D-05 DE=-6.42D-09 OVMax= 1.66D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.73D-07    CP:  1.00D+00  1.06D+00  6.69D-01  9.42D-01  8.57D-01
 E= -2747.16747447874     Delta-E=       -0.000000001678 Rises=F Damp=F
 DIIS: error= 8.10D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.16747447874     IErMin= 6 ErrMin= 8.10D-07
 ErrMax= 8.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 6.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.817D-04-0.368D-01-0.183D-01 0.658D-01 0.420D+00 0.570D+00
 Coeff:      0.817D-04-0.368D-01-0.183D-01 0.658D-01 0.420D+00 0.570D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.14D-07 MaxDP=1.88D-05 DE=-1.68D-09 OVMax= 8.12D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.00D+00  1.06D+00  6.83D-01  9.56D-01  9.55D-01
                    CP:  8.59D-01
 E= -2747.16747447941     Delta-E=       -0.000000000668 Rises=F Damp=F
 DIIS: error= 6.75D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.16747447941     IErMin= 7 ErrMin= 6.75D-07
 ErrMax= 6.75D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-10 BMatP= 1.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.749D-04-0.285D-02-0.648D-02-0.626D-01-0.704D-01 0.484D-01
 Coeff-Com:  0.109D+01
 Coeff:      0.749D-04-0.285D-02-0.648D-02-0.626D-01-0.704D-01 0.484D-01
 Coeff:      0.109D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.31D-05 DE=-6.68D-10 OVMax= 1.37D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  9.87D-08    CP:  1.00D+00  1.06D+00  6.86D-01  9.69D-01  1.00D+00
                    CP:  1.11D+00  1.40D+00
 E= -2747.16747448003     Delta-E=       -0.000000000617 Rises=F Damp=F
 DIIS: error= 5.09D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.16747448003     IErMin= 8 ErrMin= 5.09D-07
 ErrMax= 5.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 3.78D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-05 0.175D-01 0.724D-02-0.682D-01-0.242D+00-0.301D+00
 Coeff-Com:  0.524D+00 0.106D+01
 Coeff:     -0.238D-05 0.175D-01 0.724D-02-0.682D-01-0.242D+00-0.301D+00
 Coeff:      0.524D+00 0.106D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=1.02D-05 DE=-6.17D-10 OVMax= 1.54D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.32D-08    CP:  1.00D+00  1.06D+00  6.88D-01  9.66D-01  1.03D+00
                    CP:  1.33D+00  2.03D+00  1.69D+00
 E= -2747.16747448041     Delta-E=       -0.000000000379 Rises=F Damp=F
 DIIS: error= 3.28D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.16747448041     IErMin= 9 ErrMin= 3.28D-07
 ErrMax= 3.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.28D-11 BMatP= 2.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.468D-04 0.729D-02 0.641D-02 0.150D-01-0.343D-01-0.120D+00
 Coeff-Com: -0.487D+00 0.329D+00 0.128D+01
 Coeff:     -0.468D-04 0.729D-02 0.641D-02 0.150D-01-0.343D-01-0.120D+00
 Coeff:     -0.487D+00 0.329D+00 0.128D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.55D-07 MaxDP=1.05D-05 DE=-3.79D-10 OVMax= 1.55D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.81D-08    CP:  1.00D+00  1.06D+00  6.88D-01  9.67D-01  1.03D+00
                    CP:  1.51D+00  2.60D+00  2.68D+00  1.71D+00
 E= -2747.16747448076     Delta-E=       -0.000000000347 Rises=F Damp=F
 DIIS: error= 1.50D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.16747448076     IErMin=10 ErrMin= 1.50D-07
 ErrMax= 1.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-11 BMatP= 9.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.387D-05-0.512D-02-0.222D-02 0.273D-01 0.708D-01 0.113D+00
 Coeff-Com: -0.274D+00-0.299D+00 0.141D+00 0.123D+01
 Coeff:     -0.387D-05-0.512D-02-0.222D-02 0.273D-01 0.708D-01 0.113D+00
 Coeff:     -0.274D+00-0.299D+00 0.141D+00 0.123D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=9.84D-08 MaxDP=5.77D-06 DE=-3.47D-10 OVMax= 1.02D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.00D+00  1.06D+00  6.87D-01  9.73D-01  1.02D+00
                    CP:  1.59D+00  2.77D+00  3.00D+00  2.31D+00  1.60D+00
 E= -2747.16747448091     Delta-E=       -0.000000000150 Rises=F Damp=F
 DIIS: error= 5.78D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.16747448091     IErMin=11 ErrMin= 5.78D-08
 ErrMax= 5.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-11 BMatP= 3.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-04-0.565D-02-0.412D-02 0.827D-02 0.450D-01 0.124D+00
 Coeff-Com:  0.607D-01-0.279D+00-0.512D+00 0.615D+00 0.947D+00
 Coeff:      0.180D-04-0.565D-02-0.412D-02 0.827D-02 0.450D-01 0.124D+00
 Coeff:      0.607D-01-0.279D+00-0.512D+00 0.615D+00 0.947D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.42D-08 MaxDP=3.26D-06 DE=-1.50D-10 OVMax= 7.07D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.26D-08    CP:  1.00D+00  1.06D+00  6.85D-01  9.78D-01  1.01D+00
                    CP:  1.65D+00  2.82D+00  3.00D+00  2.71D+00  2.19D+00
                    CP:  1.76D+00
 E= -2747.16747448088     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 4.64D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.16747448091     IErMin=12 ErrMin= 4.64D-08
 ErrMax= 4.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-12 BMatP= 1.65D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-05 0.142D-02 0.399D-03-0.839D-02-0.243D-01-0.213D-01
 Coeff-Com:  0.771D-01 0.908D-01-0.766D-01-0.358D+00 0.752D-01 0.124D+01
 Coeff:      0.217D-05 0.142D-02 0.399D-03-0.839D-02-0.243D-01-0.213D-01
 Coeff:      0.771D-01 0.908D-01-0.766D-01-0.358D+00 0.752D-01 0.124D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.00D-08 MaxDP=4.12D-06 DE= 2.64D-11 OVMax= 4.78D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.52D-08    CP:  1.00D+00  1.06D+00  6.85D-01  9.83D-01  1.01D+00
                    CP:  1.67D+00  2.86D+00  3.00D+00  2.83D+00  2.54D+00
                    CP:  2.23D+00  1.41D+00
 E= -2747.16747448093     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 3.58D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.16747448093     IErMin=13 ErrMin= 3.58D-08
 ErrMax= 3.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-12 BMatP= 4.45D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-05 0.221D-02 0.151D-02-0.598D-02-0.212D-01-0.436D-01
 Coeff-Com:  0.740D-02 0.115D+00 0.125D+00-0.305D+00-0.260D+00 0.417D+00
 Coeff-Com:  0.966D+00
 Coeff:     -0.453D-05 0.221D-02 0.151D-02-0.598D-02-0.212D-01-0.436D-01
 Coeff:      0.740D-02 0.115D+00 0.125D+00-0.305D+00-0.260D+00 0.417D+00
 Coeff:      0.966D+00
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.18D-08 MaxDP=1.59D-06 DE=-5.55D-11 OVMax= 2.86D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.30D-09    CP:  1.00D+00  1.06D+00  6.84D-01  9.84D-01  1.01D+00
                    CP:  1.68D+00  2.86D+00  3.00D+00  2.89D+00  2.66D+00
                    CP:  2.52D+00  1.69D+00  1.68D+00
 E= -2747.16747448091     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 2.91D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.16747448093     IErMin=14 ErrMin= 2.91D-08
 ErrMax= 2.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-12 BMatP= 2.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-05-0.866D-03-0.430D-04 0.345D-02 0.167D-01 0.105D-01
 Coeff-Com: -0.413D-01-0.571D-01 0.399D-01 0.225D+00-0.424D-01-0.711D+00
 Coeff-Com: -0.362D-01 0.159D+01
 Coeff:     -0.126D-05-0.866D-03-0.430D-04 0.345D-02 0.167D-01 0.105D-01
 Coeff:     -0.413D-01-0.571D-01 0.399D-01 0.225D+00-0.424D-01-0.711D+00
 Coeff:     -0.362D-01 0.159D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.59D-08 MaxDP=2.45D-06 DE= 2.09D-11 OVMax= 3.35D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.40D-09    CP:  1.00D+00  1.06D+00  6.84D-01  9.85D-01  1.01D+00
                    CP:  1.68D+00  2.86D+00  3.00D+00  2.91D+00  2.76D+00
                    CP:  2.72D+00  2.05D+00  2.84D+00  2.33D+00
 E= -2747.16747448095     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.16747448095     IErMin=15 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.59D-13 BMatP= 1.38D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.270D-05-0.194D-02-0.928D-03 0.468D-02 0.244D-01 0.319D-01
 Coeff-Com: -0.185D-01-0.109D+00-0.714D-01 0.319D+00 0.147D+00-0.593D+00
 Coeff-Com: -0.667D+00 0.696D+00 0.124D+01
 Coeff:      0.270D-05-0.194D-02-0.928D-03 0.468D-02 0.244D-01 0.319D-01
 Coeff:     -0.185D-01-0.109D+00-0.714D-01 0.319D+00 0.147D+00-0.593D+00
 Coeff:     -0.667D+00 0.696D+00 0.124D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.68D-08 MaxDP=2.77D-06 DE=-3.46D-11 OVMax= 3.32D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.00D+00  1.06D+00  6.84D-01  9.85D-01  1.00D+00
                    CP:  1.67D+00  2.85D+00  3.00D+00  2.93D+00  2.87D+00
                    CP:  2.90D+00  2.38D+00  3.00D+00  3.00D+00  2.00D+00
 E= -2747.16747448092     Delta-E=        0.000000000028 Rises=F Damp=F
 DIIS: error= 9.61D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.16747448095     IErMin=16 ErrMin= 9.61D-09
 ErrMax= 9.61D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-13 BMatP= 8.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.793D-06 0.268D-03 0.495D-04-0.208D-02-0.462D-02-0.555D-02
 Coeff-Com:  0.226D-01 0.159D-01-0.261D-01-0.749D-01 0.215D-01 0.315D+00
 Coeff-Com: -0.621D-01-0.782D+00 0.119D+00 0.146D+01
 Coeff:      0.793D-06 0.268D-03 0.495D-04-0.208D-02-0.462D-02-0.555D-02
 Coeff:      0.226D-01 0.159D-01-0.261D-01-0.749D-01 0.215D-01 0.315D+00
 Coeff:     -0.621D-01-0.782D+00 0.119D+00 0.146D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.29D-08 MaxDP=2.37D-06 DE= 2.82D-11 OVMax= 2.78D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.00D-09    CP:  1.00D+00  1.06D+00  6.84D-01  9.84D-01  1.00D+00
                    CP:  1.66D+00  2.85D+00  3.00D+00  2.94D+00  2.96D+00
                    CP:  3.00D+00  2.64D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.02D+00
 E= -2747.16747448090     Delta-E=        0.000000000021 Rises=F Damp=F
 DIIS: error= 5.74D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=15 EnMin= -2747.16747448095     IErMin=17 ErrMin= 5.74D-09
 ErrMax= 5.74D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-13 BMatP= 3.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.973D-06 0.884D-03 0.444D-03-0.276D-02-0.109D-01-0.155D-01
 Coeff-Com:  0.140D-01 0.490D-01 0.253D-01-0.150D+00-0.664D-01 0.318D+00
 Coeff-Com:  0.278D+00-0.448D+00-0.524D+00 0.311D+00 0.122D+01
 Coeff:     -0.973D-06 0.884D-03 0.444D-03-0.276D-02-0.109D-01-0.155D-01
 Coeff:      0.140D-01 0.490D-01 0.253D-01-0.150D+00-0.664D-01 0.318D+00
 Coeff:      0.278D+00-0.448D+00-0.524D+00 0.311D+00 0.122D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.32D-08 MaxDP=1.19D-06 DE= 2.09D-11 OVMax= 1.57D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  5.08D-09    CP:  1.00D+00  1.06D+00  6.84D-01  9.84D-01  1.00D+00
                    CP:  1.66D+00  2.85D+00  3.00D+00  2.95D+00  3.00D+00
                    CP:  3.00D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00  1.91D+00
 E= -2747.16747448093     Delta-E=       -0.000000000031 Rises=F Damp=F
 DIIS: error= 4.10D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=15 EnMin= -2747.16747448095     IErMin=18 ErrMin= 4.10D-09
 ErrMax= 4.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-14 BMatP= 1.16D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-06-0.269D-03-0.842D-04 0.120D-02 0.401D-02 0.548D-02
 Coeff-Com: -0.114D-01-0.160D-01 0.440D-02 0.578D-01 0.592D-02-0.177D+00
 Coeff-Com: -0.336D-01 0.371D+00 0.602D-01-0.595D+00-0.243D+00 0.157D+01
 Coeff:     -0.137D-06-0.269D-03-0.842D-04 0.120D-02 0.401D-02 0.548D-02
 Coeff:     -0.114D-01-0.160D-01 0.440D-02 0.578D-01 0.592D-02-0.177D+00
 Coeff:     -0.336D-01 0.371D+00 0.602D-01-0.595D+00-0.243D+00 0.157D+01
 Gap=     0.328 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.55D-09 MaxDP=5.76D-07 DE=-3.09D-11 OVMax= 7.89D-07

 Error on total polarization charges =  0.01289
 SCF Done:  E(UBHandHLYP) =  -2747.16747448     A.U. after   18 cycles
            NFock= 18  Conv=0.66D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7558 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741392653413D+03 PE=-9.933990615028D+03 EE= 2.731957592320D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7558,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:00:10 2021, MaxMem=  4294967296 cpu:      2615.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.71518577D+02


 **** Warning!!: The largest beta MO coefficient is  0.74758714D+02

 Leave Link  801 at Mon Jul 26 18:00:10 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:00:12 2021, MaxMem=  4294967296 cpu:        25.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:00:12 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     197
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:04:50 2021, MaxMem=  4294967296 cpu:      4402.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.36D+02 1.89D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.40D+00 4.50D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.41D-01 1.42D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.05D-03 8.94D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.55D-05 9.02D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.75D-07 5.73D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.54D-09 4.27D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.17D-11 4.47D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.79D-13 3.69D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 6.25D-15 4.17D-09.
      3 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 5.86D-15 5.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   635 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      162.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 18:23:07 2021, MaxMem=  4294967296 cpu:     17548.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     197
 Leave Link  701 at Mon Jul 26 18:23:15 2021, MaxMem=  4294967296 cpu:       137.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 18:23:15 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 18:27:02 2021, MaxMem=  4294967296 cpu:      3626.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.35881800D-02-4.68647064D-01-1.20394375D+00
 Polarizability= 1.98915779D+02-1.83454184D+00 1.48461063D+02
                -8.09850884D+00-3.15814053D-01 1.39516499D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002538304    0.002736299    0.004627882
      2        6          -0.028543475    0.018763561    0.002474335
      3        1           0.009728377    0.004385126    0.000679447
      4        1          -0.001218400   -0.008759620    0.006685106
      5        1          -0.002337636   -0.001992699   -0.008532855
      6        6           0.003830471    0.048755363   -0.004300115
      7        8          -0.079918415    0.206924895    0.060011414
      8        8          -0.000225023   -0.008453183   -0.003571813
      9        1          -0.000716583   -0.010630056   -0.003298063
     10        7           0.013907489    0.005907997    0.012655139
     11        1           0.004370858    0.006665108    0.011550811
     12        1          -0.005596097   -0.010734480   -0.012812600
     13        1          -0.091865587   -0.008517361    0.038088695
     14        1          -0.000287011    0.010744182   -0.003716177
     15        1           0.001813402    0.016721265    0.000386220
     16        6           0.008155829    0.000120097    0.002155355
     17        7          -0.005675223   -0.013895782   -0.002038542
     18        1          -0.001573011   -0.005086817   -0.006828779
     19        8           0.200654557   -0.107719311   -0.066314090
     20        6          -0.002835575   -0.019029498   -0.002531828
     21        1          -0.007991475   -0.001732871    0.007872433
     22        1           0.016411322   -0.034417844    0.004476629
     23        6           0.029654090   -0.004171428   -0.014923279
     24        8          -0.009651030   -0.000449645    0.008764036
     25        1           0.003263204    0.009875120    0.003616302
     26        1          -0.006333779   -0.004790655    0.006847484
     27       29           0.072094705    0.017684100    0.231422436
     28       17          -0.116577681   -0.108901862   -0.273445586
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.273445586 RMS     0.058518640
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 18:27:03 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.315340666 RMS     0.029265377
 Search for a local minimum.
 Step number   6 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29265D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.60449.
 Iteration  1 RMS(Cart)=  0.01443398 RMS(Int)=  0.00070566
 Iteration  2 RMS(Cart)=  0.00045924 RMS(Int)=  0.00001122
 Iteration  3 RMS(Cart)=  0.00001960 RMS(Int)=  0.00000916
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000916
 ITry= 1 IFail=0 DXMaxC= 7.13D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88943  -0.00436  -0.00111   0.00000  -0.00111   2.88832
    R2        2.07625  -0.01065   0.00044   0.00000   0.00044   2.07669
    R3        2.08294  -0.01104  -0.00220   0.00000  -0.00220   2.08075
    R4        2.07972  -0.00879   0.00018   0.00000   0.00018   2.07990
    R5        2.88226   0.00960   0.01077   0.00000   0.01076   2.89302
    R6        2.78169   0.01026  -0.00287   0.00000  -0.00287   2.77883
    R7        2.07545  -0.01350  -0.00079   0.00000  -0.00079   2.07466
    R8        2.32338  -0.01376  -0.00739   0.00000  -0.00738   2.31600
    R9        2.49247  -0.02017   0.00170   0.00000   0.00170   2.49417
   R10        4.44816   0.04841  -0.00153   0.00000  -0.00153   4.44663
   R11        3.34732   0.15750   0.00178   0.00000   0.00178   3.34911
   R12        3.34900   0.06585   0.00381   0.00000   0.00379   3.35280
   R13        1.82401  -0.00608  -0.00359   0.00000  -0.00359   1.82042
   R14        1.94742  -0.01615  -0.00212   0.00000  -0.00212   1.94530
   R15        1.99927  -0.01162  -0.00280   0.00000  -0.00281   1.99647
   R16        3.99251   0.03242  -0.00622   0.00000  -0.00620   3.98630
   R17        2.68804   0.07455   0.00063   0.00000   0.00062   2.68867
   R18        2.08037  -0.01130  -0.00162   0.00000  -0.00162   2.07876
   R19        1.94108  -0.01633  -0.00057   0.00000  -0.00057   1.94051
   R20        2.07542  -0.00866   0.00195   0.00000   0.00195   2.07736
   R21        2.89638  -0.00290  -0.00220   0.00000  -0.00220   2.89418
   R22        2.08252  -0.01129  -0.00308   0.00000  -0.00308   2.07944
   R23        2.76469   0.01031  -0.00960   0.00000  -0.00960   2.75509
   R24        1.93978   0.00337  -0.00489   0.00000  -0.00489   1.93489
   R25        2.31204   0.01148  -0.00214   0.00000  -0.00214   2.30990
   R26        3.17592   0.10921   0.00923   0.00000   0.00923   3.18514
   R27        2.82478   0.00771  -0.00309   0.00000  -0.00308   2.82170
   R28        2.09079  -0.00912  -0.00108   0.00000  -0.00108   2.08971
   R29        3.54067   0.03350  -0.00498   0.00000  -0.00499   3.53568
   R30        2.49256  -0.02284  -0.00066   0.00000  -0.00066   2.49190
   R31        1.81961  -0.00371   0.00028   0.00000   0.00028   1.81990
   R32        3.32694   0.31534   0.00876   0.00000   0.00876   3.33570
    A1        1.91490  -0.00227  -0.00249   0.00000  -0.00249   1.91240
    A2        1.92600   0.00050   0.00053   0.00000   0.00053   1.92653
    A3        1.93765   0.00358   0.00160   0.00000   0.00160   1.93926
    A4        1.88860  -0.00009  -0.00144   0.00000  -0.00143   1.88716
    A5        1.88563  -0.00060   0.00211   0.00000   0.00211   1.88774
    A6        1.90996  -0.00123  -0.00036   0.00000  -0.00036   1.90960
    A7        1.98174  -0.00098   0.00266   0.00000   0.00266   1.98440
    A8        1.91972   0.00039  -0.00502   0.00000  -0.00502   1.91470
    A9        1.87265   0.00152   0.00265   0.00000   0.00265   1.87531
   A10        1.91218   0.00178   0.00034   0.00000   0.00034   1.91252
   A11        1.88959  -0.00078  -0.00255   0.00000  -0.00255   1.88704
   A12        1.88500  -0.00206   0.00203   0.00000   0.00203   1.88703
   A13        2.09295   0.01368  -0.00027   0.00000  -0.00027   2.09267
   A14        2.13766  -0.00430   0.00551   0.00000   0.00551   2.14317
   A15        1.30372   0.00285  -0.00253   0.00000  -0.00253   1.30120
   A16        2.05231  -0.00934  -0.00515   0.00000  -0.00514   2.04717
   A17        2.77248   0.00140  -0.00379   0.00000  -0.00379   2.76869
   A18        2.74538   0.00113   0.00227   0.00000   0.00227   2.74765
   A19        2.08863  -0.01703   0.01729   0.00000   0.01729   2.10592
   A20        1.92094  -0.00382  -0.00078   0.00000  -0.00078   1.92016
   A21        1.99907   0.02873  -0.00010   0.00000  -0.00009   1.99897
   A22        1.46473   0.00779   0.00101   0.00000   0.00101   1.46575
   A23        1.92058  -0.00476   0.00307   0.00000   0.00307   1.92365
   A24        1.81738  -0.00162  -0.00332   0.00000  -0.00332   1.81406
   A25        1.89640   0.00049   0.00027   0.00000   0.00027   1.89667
   A26        1.91484  -0.00243  -0.00049   0.00000  -0.00049   1.91435
   A27        1.88154  -0.00005   0.00042   0.00000   0.00042   1.88196
   A28        1.92867   0.00080  -0.00145   0.00000  -0.00145   1.92723
   A29        1.90144  -0.00061  -0.00053   0.00000  -0.00053   1.90092
   A30        1.93981   0.00178   0.00179   0.00000   0.00179   1.94161
   A31        1.89961  -0.00315  -0.00298   0.00000  -0.00297   1.89664
   A32        1.84982  -0.00448  -0.00355   0.00000  -0.00356   1.84626
   A33        1.89111   0.01158   0.00922   0.00000   0.00921   1.90032
   A34        2.22158   0.00127   0.01257   0.00000   0.01256   2.23414
   A35        1.93147  -0.00185  -0.00546   0.00000  -0.00546   1.92601
   A36        1.95092  -0.00616  -0.00484   0.00000  -0.00485   1.94607
   A37        1.87874   0.00361   0.01026   0.00000   0.01026   1.88900
   A38        1.87657   0.00926   0.00697   0.00000   0.00697   1.88354
   A39        1.92849  -0.00209  -0.00517   0.00000  -0.00518   1.92331
   A40        1.89785  -0.00298  -0.00196   0.00000  -0.00196   1.89589
   A41        1.99895   0.00596  -0.00578   0.00000  -0.00578   1.99318
   A42        2.13242  -0.00689  -0.01692   0.00000  -0.01693   2.11549
   A43        2.01902   0.00951   0.01824   0.00000   0.01825   2.03727
   A44        2.13157  -0.00264  -0.00130   0.00000  -0.00130   2.13027
   A45        2.08351  -0.01784  -0.00109   0.00000  -0.00109   2.08242
   A46        1.15605  -0.00740   0.00314   0.00000   0.00314   1.15918
   A47        1.62171  -0.00917   0.00387   0.00000   0.00387   1.62558
   A48        1.60901   0.01467  -0.00335   0.00000  -0.00334   1.60567
   A49        3.12466   0.00579   0.01024   0.00000   0.01023   3.13489
   A50        1.83878   0.00670   0.00285   0.00000   0.00286   1.84164
   A51        1.68276  -0.01772   0.00137   0.00000   0.00136   1.68412
   A52        2.14914  -0.01979   0.00249   0.00000   0.00249   2.15163
   A53        2.61941   0.00518  -0.00711   0.00000  -0.00708   2.61233
   A54        1.87415   0.01518   0.00234   0.00000   0.00234   1.87649
   A55        2.75504   0.00683  -0.00048   0.00000  -0.00048   2.75456
   A56        1.97293   0.01169   0.00448   0.00000   0.00448   1.97741
   A57        1.73296  -0.00786   0.00137   0.00000   0.00138   1.73434
   A58        1.50694   0.01359   0.00395   0.00000   0.00392   1.51086
   A59        1.58626  -0.00816  -0.00374   0.00000  -0.00374   1.58252
   A60        1.54614  -0.01926  -0.00485   0.00000  -0.00484   1.54131
   A61        1.58791   0.01011   0.00087   0.00000   0.00086   1.58876
   A62        1.29231  -0.00326   0.00349   0.00000   0.00350   1.29581
   A63        3.30544  -0.02467   0.01161   0.00000   0.01161   3.31705
   A64        3.23072   0.00550   0.00053   0.00000   0.00053   3.23125
   A65        3.06518   0.00060   0.00745   0.00000   0.00747   3.07264
   A66        3.08328  -0.00424   0.00254   0.00000   0.00255   3.08583
    D1        3.11474  -0.00121  -0.00094   0.00000  -0.00095   3.11379
    D2       -1.01870   0.00070  -0.00240   0.00000  -0.00240  -1.02110
    D3        1.02754  -0.00068  -0.00119   0.00000  -0.00119   1.02636
    D4        1.03533   0.00001   0.00205   0.00000   0.00205   1.03738
    D5       -3.09811   0.00193   0.00059   0.00000   0.00059  -3.09752
    D6       -1.05187   0.00055   0.00181   0.00000   0.00181  -1.05006
    D7       -1.08546  -0.00117   0.00107   0.00000   0.00107  -1.08439
    D8        1.06429   0.00074  -0.00039   0.00000  -0.00039   1.06390
    D9        3.11053  -0.00064   0.00083   0.00000   0.00083   3.11136
   D10       -3.10718  -0.00538  -0.00843   0.00000  -0.00843  -3.11561
   D11        0.00912  -0.00374  -0.00344   0.00000  -0.00345   0.00568
   D12        2.91368  -0.00291  -0.00650   0.00000  -0.00650   2.90718
   D13        1.02213  -0.00653  -0.00404   0.00000  -0.00404   1.01809
   D14       -2.14476  -0.00489   0.00095   0.00000   0.00095  -2.14381
   D15        0.75980  -0.00407  -0.00211   0.00000  -0.00211   0.75770
   D16       -1.02965  -0.00461  -0.00520   0.00000  -0.00519  -1.03485
   D17        2.08665  -0.00297  -0.00021   0.00000  -0.00021   2.08644
   D18       -1.29198  -0.00214  -0.00327   0.00000  -0.00327  -1.29524
   D19       -1.23446   0.00258  -0.00127   0.00000  -0.00127  -1.23573
   D20        2.87413  -0.00977  -0.00467   0.00000  -0.00467   2.86946
   D21       -3.02958   0.00147   0.00189   0.00000   0.00189  -3.02769
   D22        0.95554   0.00286  -0.00114   0.00000  -0.00114   0.95440
   D23       -1.21906  -0.00950  -0.00454   0.00000  -0.00454  -1.22360
   D24       -0.83958   0.00175   0.00202   0.00000   0.00202  -0.83756
   D25        3.01019   0.00172  -0.00284   0.00000  -0.00284   3.00734
   D26        0.83559  -0.01063  -0.00625   0.00000  -0.00625   0.82934
   D27        1.21506   0.00062   0.00032   0.00000   0.00032   1.21538
   D28       -0.05646   0.01167   0.00493   0.00000   0.00493  -0.05154
   D29        3.10920   0.01006   0.00007   0.00000   0.00006   3.10926
   D30        0.00529  -0.00111  -0.00203   0.00000  -0.00202   0.00327
   D31        3.12215   0.00080   0.00290   0.00000   0.00290   3.12505
   D32       -2.45761  -0.00033  -0.00029   0.00000  -0.00030  -2.45791
   D33       -0.51679   0.00346   0.00181   0.00000   0.00181  -0.51497
   D34       -0.48476   0.00059   0.00557   0.00000   0.00557  -0.47919
   D35        2.71514   0.00482   0.00303   0.00000   0.00302   2.71817
   D36        0.21601   0.00085  -0.00073   0.00000  -0.00073   0.21528
   D37        1.11609  -0.01003   0.00293   0.00000   0.00293   1.11902
   D38        2.04358   0.00153   0.00227   0.00000   0.00227   2.04585
   D39        2.07561  -0.00134   0.00603   0.00000   0.00603   2.08164
   D40       -1.00767   0.00290   0.00349   0.00000   0.00348  -1.00419
   D41        2.77638  -0.00107  -0.00027   0.00000  -0.00027   2.77611
   D42       -2.60672  -0.01195   0.00339   0.00000   0.00339  -2.60333
   D43       -0.91012   0.01511  -0.01096   0.00000  -0.01096  -0.92108
   D44        2.24410   0.01013  -0.00494   0.00000  -0.00492   2.23918
   D45        0.51967  -0.00371   0.00043   0.00000   0.00044   0.52010
   D46        0.62558  -0.00331   0.00060   0.00000   0.00060   0.62618
   D47        0.76113   0.00399   0.00347   0.00000   0.00347   0.76460
   D48       -2.60962  -0.00789  -0.00701   0.00000  -0.00701  -2.61662
   D49       -1.27411  -0.01380  -0.00234   0.00000  -0.00234  -1.27644
   D50       -1.38630  -0.00161   0.00092   0.00000   0.00092  -1.38538
   D51       -1.28039  -0.00120   0.00109   0.00000   0.00109  -1.27930
   D52       -1.14484   0.00610   0.00396   0.00000   0.00395  -1.14089
   D53        1.76760  -0.00579  -0.00652   0.00000  -0.00652   1.76108
   D54        3.10311  -0.01169  -0.00185   0.00000  -0.00185   3.10126
   D55        1.05027  -0.00265  -0.00436   0.00000  -0.00435   1.04592
   D56        3.14140   0.00372  -0.00242   0.00000  -0.00242   3.13897
   D57       -1.05877  -0.00126  -0.00118   0.00000  -0.00118  -1.05995
   D58       -1.04041  -0.00221  -0.00347   0.00000  -0.00346  -1.04387
   D59        1.05072   0.00416  -0.00153   0.00000  -0.00154   1.04918
   D60        3.13374  -0.00082  -0.00029   0.00000  -0.00029   3.13344
   D61        3.12950  -0.00316  -0.00303   0.00000  -0.00302   3.12648
   D62       -1.06256   0.00321  -0.00108   0.00000  -0.00109  -1.06365
   D63        1.02046  -0.00178   0.00015   0.00000   0.00015   1.02061
   D64       -1.13580   0.00026  -0.00465   0.00000  -0.00464  -1.14044
   D65        3.01220   0.00300   0.00019   0.00000   0.00019   3.01239
   D66        0.94343   0.00224   0.00134   0.00000   0.00134   0.94477
   D67       -3.13982   0.00107  -0.00376   0.00000  -0.00375   3.13962
   D68        1.00818   0.00380   0.00108   0.00000   0.00109   1.00926
   D69       -1.06059   0.00305   0.00223   0.00000   0.00223  -1.05836
   D70        2.74884  -0.00743   0.00010   0.00000   0.00011   2.74895
   D71       -1.49795  -0.00776  -0.00072   0.00000  -0.00070  -1.49865
   D72       -0.48285  -0.00014  -0.00038   0.00000  -0.00038  -0.48324
   D73        2.67860   0.00100  -0.00159   0.00000  -0.00159   2.67701
   D74       -2.97032  -0.00164  -0.00670   0.00000  -0.00671  -2.97703
   D75        3.09206  -0.00806  -0.00976   0.00000  -0.00975   3.08231
   D76        0.16112   0.00187  -0.00057   0.00000  -0.00055   0.16057
   D77       -1.13062   0.00593  -0.00390   0.00000  -0.00390  -1.13452
   D78       -2.10497   0.00375   0.00878   0.00000   0.00878  -2.09618
   D79        1.01549   0.00267   0.01026   0.00000   0.01026   1.02575
   D80        0.01813   0.00380   0.00361   0.00000   0.00362   0.02175
   D81        3.13858   0.00272   0.00509   0.00000   0.00510  -3.13950
   D82        2.10652   0.00493   0.00031   0.00000   0.00031   2.10683
   D83       -1.05621   0.00384   0.00178   0.00000   0.00179  -1.05442
   D84       -2.89325  -0.00023   0.00164   0.00000   0.00166  -2.89160
   D85        0.78894  -0.01262  -0.01069   0.00000  -0.01078   0.77816
   D86       -2.16535  -0.00129   0.00205   0.00000   0.00207  -2.16328
   D87       -2.19185  -0.00031  -0.00504   0.00000  -0.00502  -2.19688
   D88        0.89048  -0.00426  -0.00192   0.00000  -0.00190   0.88857
   D89        2.48613   0.01188   0.00023   0.00000   0.00025   2.48637
   D90        3.14014  -0.00077   0.00024   0.00000   0.00023   3.14037
   D91        0.01839   0.00042  -0.00080   0.00000  -0.00079   0.01760
         Item               Value     Threshold  Converged?
 Maximum Force            0.315341     0.000450     NO 
 RMS     Force            0.029265     0.000300     NO 
 Maximum Displacement     0.071279     0.001800     NO 
 RMS     Displacement     0.014891     0.001200     NO 
 Predicted change in Energy=-2.610803D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 18:27:03 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.372240    5.287671    0.106418
      2          6           0       -9.220929    4.330467   -0.200746
      3          1           0      -11.330252    4.766127   -0.027249
      4          1           0      -10.350860    6.146667   -0.582099
      5          1           0      -10.320639    5.649600    1.144565
      6          6           0       -7.837027    4.974005   -0.080743
      7          8           0       -6.833519    4.315733   -0.329104
      8          8           0       -7.663040    6.236369    0.263039
      9          1           0       -8.418887    6.801776    0.455399
     10          7           0       -9.298864    3.160353    0.686444
     11          1           0       -9.347857    3.984002   -1.234745
     12          1           0       -9.056299    3.431508    1.649419
     13          1           0       -8.711407    2.337511    0.379876
     14          1           0       -3.948714   -0.871025    0.214469
     15          1           0       -6.416268   -0.487306    0.411926
     16          6           0       -3.864718    0.177631   -0.106988
     17          7           0       -6.278875    0.505904    0.190283
     18          1           0       -3.641454    0.798457    0.772317
     19          8           0       -5.880309    2.887487   -0.767796
     20          6           0       -5.177301    0.624556   -0.757356
     21          1           0       -3.025134    0.246778   -0.814928
     22          1           0       -7.142957    0.811514   -0.266150
     23          6           0       -5.108975    2.046899   -1.206642
     24          8           0       -4.207464    2.464422   -2.073710
     25          1           0       -5.361960   -0.016047   -1.639613
     26          1           0       -3.580260    1.833482   -2.442483
     27         29           0       -7.443761    2.656259   -0.182066
     28         17           0       -8.001650    2.151949   -1.779027
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528433   0.000000
     3  H    1.098938   2.160821   0.000000
     4  H    1.101085   2.172730   1.781281   0.000000
     5  H    1.100638   2.181590   1.781289   1.797042   0.000000
     6  C    2.561390   1.530922   3.499814   2.818838   2.850638
     7  O    3.695523   2.390903   4.529303   3.973414   4.013840
     8  O    2.874774   2.504910   3.961607   2.818986   2.860808
     9  H    2.495975   2.679769   3.585090   2.288688   2.327901
    10  N    2.452355   1.470492   2.685964   3.410860   2.729514
    11  H    2.132518   1.097863   2.449420   2.471656   3.062946
    12  H    2.749162   2.063575   3.124626   3.745351   2.602569
    13  H    3.396556   2.137431   3.594757   4.257097   3.760892
    14  H    8.899601   7.417828   9.291018   9.532576   9.164336
    15  H    7.006669   5.608246   7.206849   7.776805   7.310437
    16  C    8.276829   6.778188   8.763267   8.827523   8.554984
    17  N    6.295075   4.841061   6.611598   6.999703   6.610909
    18  H    8.117878   6.674765   8.689035   8.686422   8.263394
    19  O    5.167454   3.682862   5.812020   5.535573   5.568027
    20  C    7.034069   5.513122   7.452816   7.569025   7.437896
    21  H    8.957648   7.445912   9.487884   9.408994   9.287330
    22  H    5.532003   4.087209   5.764501   6.233324   5.957756
    23  C    6.318915   4.809852   6.891260   6.683974   6.757890
    24  O    7.122370   5.667887   7.760152   7.316088   7.607468
    25  H    7.502063   5.987834   7.815972   7.999156   8.027434
    26  H    8.034881   6.563342   8.631115   8.240486   8.535946
    27  Cu   3.947599   2.441648   4.424966   4.560066   4.358494
    28  Cl   4.359743   2.953566   4.580638   4.786355   5.114554
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.225575   0.000000
     8  O    1.319857   2.174300   0.000000
     9  H    1.991672   3.051106   0.963324   0.000000
    10  N    2.452524   2.905885   3.509568   3.753359   0.000000
    11  H    2.143462   2.692977   3.186711   3.414590   2.090876
    12  H    2.619042   3.104377   3.424977   3.631899   1.029409
    13  H    2.815636   2.818240   4.039037   4.474476   1.056484
    14  H    7.026415   5.959868   8.019578   8.883263   6.715570
    15  H    5.664556   4.877746   6.839913   7.559305   4.657267
    16  C    6.227771   5.097745   7.160480   8.058290   6.249489
    17  N    4.739749   3.884867   5.895713   6.654919   4.051248
    18  H    5.980447   4.875822   6.782581   7.678812   6.131249
    19  O    2.941827   1.772271   3.931381   4.823095   3.725022
    20  C    5.142922   4.068321   6.221940   7.080727   5.049961
    21  H    6.785279   5.594302   7.651626   8.583373   7.078328
    22  H    4.224031   3.518418   5.475361   6.166999   3.327524
    23  C    4.156665   2.981901   5.121998   6.027168   4.730616
    24  O    4.841865   3.656114   5.623965   6.553252   5.833106
    25  H    5.784172   4.758911   6.928763   7.759935   5.567699
    26  H    5.793165   4.605609   6.585921   7.516247   6.652308
    27  Cu   2.353055   1.774223   3.614331   4.306105   2.109462
    28  Cl   3.297767   2.854605   4.578993   5.175678   2.962801
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.951043   0.000000
    13  H    2.392279   1.710999   0.000000
    14  H    7.404205   6.830688   5.745024   0.000000
    15  H    5.594491   4.884491   3.639819   2.505005   0.000000
    16  C    6.769424   6.373790   5.328463   1.100032   2.687344
    17  N    4.852475   4.289793   3.050892   2.706689   1.026873
    18  H    6.836595   6.084638   5.312920   1.786833   3.079392
    19  O    3.666643   4.028126   3.103988   4.338470   3.614999
    20  C    5.376551   5.358933   4.088693   2.165787   2.034329
    21  H    7.356624   7.251928   6.175146   1.778242   3.680196
    22  H    3.983018   3.767579   2.281678   3.642131   1.635481
    23  C    4.660609   5.065135   3.947026   3.446744   3.278867
    24  O    5.425553   6.189358   5.130467   4.053137   4.446335
    25  H    5.661420   6.029221   4.564687   2.483117   2.354243
    26  H    6.272841   7.020281   5.877791   3.809135   4.645066
    27  Cu   2.548845   2.560396   1.422781   4.981398   3.360144
    28  Cl   2.337720   3.808385   2.280143   5.434951   3.778807
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.454442   0.000000
    18  H    1.099294   2.716678   0.000000
    19  O    3.441307   2.597828   3.427604   0.000000
    20  C    1.531534   1.457931   2.174619   2.369638   0.000000
    21  H    1.100392   3.415323   1.789845   3.889420   2.185831
    22  H    3.342752   1.023898   3.652275   2.481047   2.034709
    23  C    2.500316   2.386364   2.761975   1.222346   1.493180
    24  O    3.035603   3.640357   3.345994   2.163979   2.461397
    25  H    2.151322   2.112270   3.072614   3.075591   1.105825
    26  H    2.877029   3.997054   3.377863   3.034094   2.617574
    27  Cu   4.354169   2.473789   4.338181   1.685505   3.097679
    28  Cl   4.879329   3.091214   5.229972   2.462456   3.369523
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.192440   0.000000
    23  C    2.781415   2.558864   0.000000
    24  O    2.810761   3.823153   1.318656   0.000000
    25  H    2.491975   2.396499   2.123019   2.770203   0.000000
    26  H    2.339813   4.298099   1.977326   0.963049   2.690689
    27  Cu   5.072512   1.871000   2.621508   3.753497   3.687758
    28  Cl   5.415245   2.196114   2.950632   3.818419   3.418714
                   26         27         28
    26  H    0.000000
    27  Cu   4.551163   0.000000
    28  Cl   4.482218   1.765178   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.30D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.096214   -0.401794    0.092344
      2          6           0        2.571106   -0.325839    0.158559
      3          1           0        4.429434   -1.398710    0.412948
      4          1           0        4.546900    0.343214    0.766313
      5          1           0        4.457379   -0.232864   -0.933534
      6          6           0        2.005554    1.041717   -0.233439
      7          8           0        0.796262    1.236878   -0.193946
      8          8           0        2.770223    2.053238   -0.599674
      9          1           0        3.728154    1.957528   -0.634308
     10          7           0        1.985148   -1.365920   -0.700063
     11          1           0        2.275930   -0.532888    1.195528
     12          1           0        2.134874   -1.130463   -1.690934
     13          1           0        0.961729   -1.557435   -0.520916
     14          1           0       -4.679292   -0.825980   -1.326621
     15          1           0       -2.589944   -2.174387   -1.024175
     16          6           0       -4.092323    0.053768   -1.023998
     17          7           0       -2.063677   -1.314205   -0.830276
     18          1           0       -3.708702    0.548662   -1.927525
     19          8           0       -0.917301    0.848956    0.038784
     20          6           0       -2.934567   -0.383917   -0.121984
     21          1           0       -4.768061    0.745045   -0.498281
     22          1           0       -1.298251   -1.590146   -0.208707
     23          6           0       -2.107116    0.781314    0.310622
     24          8           0       -2.620706    1.793849    0.981332
     25          1           0       -3.360016   -0.868019    0.776618
     26          1           0       -3.555048    1.779662    1.214288
     27         29           0        0.161262   -0.419565   -0.222905
     28         17           0       -0.009589   -0.952342    1.451255
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1441882      0.3658554      0.3297887
 Leave Link  202 at Mon Jul 26 18:27:03 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1712.7519627116 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2039
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     123
 GePol: Fraction of low-weight points (<1% of avg)   =       6.03%
 GePol: Cavity surface area                          =    271.865 Ang**2
 GePol: Cavity volume                                =    285.543 Ang**3
 Leave Link  301 at Mon Jul 26 18:27:03 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.16D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.64D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 18:27:03 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 18:27:04 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995    0.002979   -0.000190    0.000969 Ang=   0.36 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999989   -0.004439    0.000273   -0.001463 Ang=  -0.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.96D-01
 Max alpha theta=  0.668 degrees.
 Max  beta theta=  0.816 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7558 S= 0.5029
 Leave Link  401 at Mon Jul 26 18:27:05 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12472563.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.11D-15 for   2005.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   1695   1133.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.77D-15 for   2037.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.58D-13 for   1649   1630.
 E= -2747.17198006641    
 DIIS: error= 5.87D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17198006641     IErMin= 1 ErrMin= 5.87D-05
 ErrMax= 5.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-06 BMatP= 3.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   219.125 Goal=   None    Shift=    0.000
 Gap=   214.937 Goal=   None    Shift=    0.000
 RMSDP=1.70D-05 MaxDP=2.55D-03              OVMax= 5.70D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.11D-05    CP:  1.00D+00
 E= -2747.17198016465     Delta-E=       -0.000000098234 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17198016465     IErMin= 2 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-08 BMatP= 3.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-02 0.997D+00
 Coeff:      0.327D-02 0.997D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.13D-06 MaxDP=6.20D-05 DE=-9.82D-08 OVMax= 1.37D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  1.00D+00  1.03D+00
 E= -2747.17198016528     Delta-E=       -0.000000000634 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17198016528     IErMin= 2 ErrMin= 1.35D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-08 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-02 0.527D+00 0.475D+00
 Coeff:     -0.233D-02 0.527D+00 0.475D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.91D-07 MaxDP=1.06D-04 DE=-6.34D-10 OVMax= 9.88D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.82D-07    CP:  1.00D+00  1.06D+00  6.10D-01
 E= -2747.17198016817     Delta-E=       -0.000000002886 Rises=F Damp=F
 DIIS: error= 4.54D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17198016817     IErMin= 4 ErrMin= 4.54D-07
 ErrMax= 4.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-09 BMatP= 1.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-02 0.208D+00 0.255D+00 0.538D+00
 Coeff:     -0.149D-02 0.208D+00 0.255D+00 0.538D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.94D-07 MaxDP=1.38D-05 DE=-2.89D-09 OVMax= 2.75D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.00D+00  1.06D+00  6.63D-01  8.20D-01
 E= -2747.17198016828     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 1.71D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17198016828     IErMin= 5 ErrMin= 1.71D-07
 ErrMax= 1.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 1.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-03-0.147D-01 0.272D-01 0.277D+00 0.711D+00
 Coeff:     -0.218D-03-0.147D-01 0.272D-01 0.277D+00 0.711D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.73D-08 MaxDP=5.64D-06 DE=-1.11D-10 OVMax= 2.73D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.42D-08    CP:  1.00D+00  1.06D+00  6.71D-01  9.55D-01  8.40D-01
 E= -2747.17198016834     Delta-E=       -0.000000000060 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.17198016834     IErMin= 6 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 1.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.713D-04-0.365D-01-0.177D-01 0.716D-01 0.411D+00 0.572D+00
 Coeff:      0.713D-04-0.365D-01-0.177D-01 0.716D-01 0.411D+00 0.572D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.34D-08 MaxDP=2.87D-06 DE=-6.00D-11 OVMax= 1.36D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.30D-08    CP:  1.00D+00  1.06D+00  6.84D-01  9.68D-01  9.39D-01
                    CP:  8.79D-01
 E= -2747.17198016837     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.17198016837     IErMin= 7 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-12 BMatP= 4.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.649D-04-0.256D-02-0.652D-02-0.651D-01-0.686D-01 0.543D-01
 Coeff-Com:  0.109D+01
 Coeff:      0.649D-04-0.256D-02-0.652D-02-0.651D-01-0.686D-01 0.543D-01
 Coeff:      0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.49D-08 MaxDP=1.98D-06 DE=-3.37D-11 OVMax= 2.31D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.62D-08    CP:  1.00D+00  1.06D+00  6.87D-01  9.82D-01  9.88D-01
                    CP:  1.13D+00  1.40D+00
 E= -2747.17198016833     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 8.34D-08 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 7 EnMin= -2747.17198016837     IErMin= 8 ErrMin= 8.34D-08
 ErrMax= 8.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-12 BMatP= 9.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.378D-05 0.180D-01 0.724D-02-0.733D-01-0.242D+00-0.310D+00
 Coeff-Com:  0.510D+00 0.109D+01
 Coeff:     -0.378D-05 0.180D-01 0.724D-02-0.733D-01-0.242D+00-0.310D+00
 Coeff:      0.510D+00 0.109D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.60D-08 MaxDP=1.75D-06 DE= 4.09D-11 OVMax= 2.70D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.18D-08    CP:  1.00D+00  1.06D+00  6.89D-01  9.79D-01  1.01D+00
                    CP:  1.37D+00  2.06D+00  1.74D+00
 E= -2747.17198016836     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 5.36D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 7 EnMin= -2747.17198016837     IErMin= 9 ErrMin= 5.36D-08
 ErrMax= 5.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 6.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.430D-04 0.761D-02 0.676D-02 0.155D-01-0.360D-01-0.132D+00
 Coeff-Com: -0.511D+00 0.355D+00 0.129D+01
 Coeff:     -0.430D-04 0.761D-02 0.676D-02 0.155D-01-0.360D-01-0.132D+00
 Coeff:     -0.511D+00 0.355D+00 0.129D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.67D-08 MaxDP=1.75D-06 DE=-3.27D-11 OVMax= 2.76D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.84D-09    CP:  1.00D+00  1.06D+00  6.90D-01  9.81D-01  1.01D+00
                    CP:  1.58D+00  2.69D+00  2.78D+00  1.71D+00
 E= -2747.17198016836     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 7 EnMin= -2747.17198016837     IErMin=10 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.50D-13 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.285D-05-0.536D-02-0.222D-02 0.295D-01 0.710D-01 0.117D+00
 Coeff-Com: -0.277D+00-0.306D+00 0.142D+00 0.123D+01
 Coeff:     -0.285D-05-0.536D-02-0.222D-02 0.295D-01 0.710D-01 0.117D+00
 Coeff:     -0.277D+00-0.306D+00 0.142D+00 0.123D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=9.32D-07 DE= 8.19D-12 OVMax= 1.76D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.45D-09    CP:  1.00D+00  1.06D+00  6.88D-01  9.88D-01  1.01D+00
                    CP:  1.67D+00  2.88D+00  3.00D+00  2.30D+00  1.58D+00
 E= -2747.17198016835     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 9.77D-09 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin= 7 EnMin= -2747.17198016837     IErMin=11 ErrMin= 9.77D-09
 ErrMax= 9.77D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.30D-13 BMatP= 8.50D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-04-0.576D-02-0.414D-02 0.925D-02 0.453D-01 0.130D+00
 Coeff-Com:  0.615D-01-0.286D+00-0.495D+00 0.611D+00 0.934D+00
 Coeff:      0.161D-04-0.576D-02-0.414D-02 0.925D-02 0.453D-01 0.130D+00
 Coeff:      0.615D-01-0.286D+00-0.495D+00 0.611D+00 0.934D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.04D-08 MaxDP=4.94D-07 DE= 1.82D-12 OVMax= 1.17D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.14D-09    CP:  1.00D+00  1.06D+00  6.86D-01  9.93D-01  9.99D-01
                    CP:  1.73D+00  2.95D+00  3.00D+00  2.68D+00  2.14D+00
                    CP:  1.67D+00
 E= -2747.17198016839     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 8.44D-09 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.17198016839     IErMin=12 ErrMin= 8.44D-09
 ErrMax= 8.44D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-13 BMatP= 4.30D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-05 0.156D-02 0.446D-03-0.958D-02-0.251D-01-0.236D-01
 Coeff-Com:  0.804D-01 0.957D-01-0.755D-01-0.370D+00 0.693D-01 0.126D+01
 Coeff:      0.175D-05 0.156D-02 0.446D-03-0.958D-02-0.251D-01-0.236D-01
 Coeff:      0.804D-01 0.957D-01-0.755D-01-0.370D+00 0.693D-01 0.126D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.69D-09 MaxDP=6.84D-07 DE=-3.46D-11 OVMax= 8.20D-07

 Error on total polarization charges =  0.01293
 SCF Done:  E(UBHandHLYP) =  -2747.17198017     A.U. after   12 cycles
            NFock= 12  Conv=0.67D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7558 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741397142127D+03 PE=-9.932548959210D+03 EE= 2.731227874204D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7558,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:28:56 2021, MaxMem=  4294967296 cpu:      1760.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76555473D+02


 **** Warning!!: The largest beta MO coefficient is  0.76273748D+02

 Leave Link  801 at Mon Jul 26 18:28:56 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:28:58 2021, MaxMem=  4294967296 cpu:        26.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:28:58 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     196
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 18:33:34 2021, MaxMem=  4294967296 cpu:      4398.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.36D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.30D+00 4.56D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.32D-01 1.41D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.01D-03 9.09D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.52D-05 9.11D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.63D-07 5.61D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.41D-09 4.16D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.13D-11 4.63D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.71D-13 3.78D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 6.00D-15 4.75D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 2.50D-16 1.42D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      162.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 18:51:52 2021, MaxMem=  4294967296 cpu:     17569.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     196
 Leave Link  701 at Mon Jul 26 18:52:02 2021, MaxMem=  4294967296 cpu:       146.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 18:52:02 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 18:55:45 2021, MaxMem=  4294967296 cpu:      3572.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.65380056D-02-4.32332601D-01-1.24240963D+00
 Polarizability= 1.98217543D+02-1.69417258D+00 1.48376687D+02
                -8.12114763D+00-4.75007076D-01 1.39529230D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002555283    0.002843526    0.004283983
      2        6          -0.026689592    0.020663214    0.002957480
      3        1           0.009771164    0.004455955    0.000900262
      4        1          -0.000968085   -0.008034615    0.006285044
      5        1          -0.002226364   -0.002087753   -0.008650053
      6        6          -0.001541999    0.051056434   -0.002377048
      7        8          -0.075764511    0.202267106    0.059459290
      8        8           0.001408048   -0.008808337   -0.003956696
      9        1          -0.003402505   -0.010635628   -0.003282222
     10        7           0.014079361    0.005676469    0.011942157
     11        1           0.004237259    0.006456538    0.011322346
     12        1          -0.005605104   -0.010707681   -0.011870655
     13        1          -0.091379879   -0.009191017    0.037993110
     14        1          -0.000111926    0.010159754   -0.003567837
     15        1           0.001673483    0.016577582    0.000846967
     16        6           0.008238531   -0.000093003    0.002765685
     17        7          -0.006726685   -0.014759937    0.001187231
     18        1          -0.001674627   -0.005545109   -0.007278209
     19        8           0.198700925   -0.104238082   -0.069141225
     20        6          -0.000659412   -0.019725621   -0.004384772
     21        1          -0.007327170   -0.001637241    0.007189960
     22        1           0.015321159   -0.033495307    0.002959442
     23        6           0.026980474   -0.008081368   -0.012702342
     24        8          -0.011137095    0.001741267    0.009490780
     25        1           0.004354387    0.009242673    0.003242112
     26        1          -0.006490336   -0.004588972    0.006950831
     27       29           0.074203821    0.016500288    0.224999189
     28       17          -0.114708037   -0.106011135   -0.267564810
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.267564810 RMS     0.057410932
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 18:55:45 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.308606976 RMS     0.028762519
 Search for a local minimum.
 Step number   7 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28763D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.61064.
 Iteration  1 RMS(Cart)=  0.00576756 RMS(Int)=  0.00028883
 Iteration  2 RMS(Cart)=  0.00018508 RMS(Int)=  0.00000308
 Iteration  3 RMS(Cart)=  0.00000873 RMS(Int)=  0.00000142
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000142
 ITry= 1 IFail=0 DXMaxC= 2.88D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88832  -0.00423  -0.00044   0.00000  -0.00044   2.88787
    R2        2.07669  -0.01075   0.00018   0.00000   0.00018   2.07687
    R3        2.08075  -0.01022  -0.00088   0.00000  -0.00088   2.07987
    R4        2.07990  -0.00894   0.00007   0.00000   0.00007   2.07998
    R5        2.89302   0.00675   0.00430   0.00000   0.00430   2.89733
    R6        2.77883   0.01139  -0.00115   0.00000  -0.00115   2.77768
    R7        2.07466  -0.01320  -0.00032   0.00000  -0.00032   2.07434
    R8        2.31600  -0.01018  -0.00296   0.00000  -0.00296   2.31304
    R9        2.49417  -0.02074   0.00068   0.00000   0.00068   2.49485
   R10        4.44663   0.04964  -0.00061   0.00000  -0.00061   4.44602
   R11        3.34911   0.15569   0.00071   0.00000   0.00071   3.34981
   R12        3.35280   0.06463   0.00153   0.00000   0.00153   3.35432
   R13        1.82042  -0.00423  -0.00143   0.00000  -0.00143   1.81898
   R14        1.94530  -0.01524  -0.00085   0.00000  -0.00085   1.94446
   R15        1.99647  -0.01072  -0.00111   0.00000  -0.00111   1.99535
   R16        3.98630   0.03266  -0.00249   0.00000  -0.00249   3.98382
   R17        2.68867   0.07438   0.00026   0.00000   0.00026   2.68892
   R18        2.07876  -0.01071  -0.00065   0.00000  -0.00065   2.07811
   R19        1.94051  -0.01607  -0.00023   0.00000  -0.00023   1.94028
   R20        2.07736  -0.00930   0.00078   0.00000   0.00078   2.07814
   R21        2.89418  -0.00199  -0.00088   0.00000  -0.00088   2.89330
   R22        2.07944  -0.01032  -0.00123   0.00000  -0.00123   2.07821
   R23        2.75509   0.01296  -0.00384   0.00000  -0.00384   2.75125
   R24        1.93489   0.00554  -0.00196   0.00000  -0.00196   1.93293
   R25        2.30990   0.01101  -0.00086   0.00000  -0.00086   2.30904
   R26        3.18514   0.10665   0.00369   0.00000   0.00369   3.18883
   R27        2.82170   0.00857  -0.00124   0.00000  -0.00124   2.82046
   R28        2.08971  -0.00866  -0.00043   0.00000  -0.00043   2.08927
   R29        3.53568   0.03489  -0.00199   0.00000  -0.00199   3.53369
   R30        2.49190  -0.02377  -0.00027   0.00000  -0.00027   2.49163
   R31        1.81990  -0.00388   0.00011   0.00000   0.00011   1.82001
   R32        3.33570   0.30861   0.00350   0.00000   0.00350   3.33920
    A1        1.91240  -0.00204  -0.00100   0.00000  -0.00100   1.91141
    A2        1.92653   0.00052   0.00021   0.00000   0.00021   1.92674
    A3        1.93926   0.00319   0.00064   0.00000   0.00064   1.93990
    A4        1.88716   0.00000  -0.00057   0.00000  -0.00057   1.88659
    A5        1.88774  -0.00060   0.00084   0.00000   0.00084   1.88858
    A6        1.90960  -0.00119  -0.00015   0.00000  -0.00015   1.90945
    A7        1.98440  -0.00214   0.00106   0.00000   0.00106   1.98547
    A8        1.91470   0.00159  -0.00200   0.00000  -0.00200   1.91270
    A9        1.87531   0.00149   0.00106   0.00000   0.00106   1.87637
   A10        1.91252   0.00173   0.00014   0.00000   0.00014   1.91265
   A11        1.88704  -0.00031  -0.00102   0.00000  -0.00102   1.88602
   A12        1.88703  -0.00248   0.00081   0.00000   0.00081   1.88784
   A13        2.09267   0.01355  -0.00011   0.00000  -0.00011   2.09257
   A14        2.14317  -0.00541   0.00220   0.00000   0.00220   2.14537
   A15        1.30120   0.00338  -0.00101   0.00000  -0.00101   1.30018
   A16        2.04717  -0.00813  -0.00206   0.00000  -0.00206   2.04511
   A17        2.76869   0.00213  -0.00151   0.00000  -0.00151   2.76717
   A18        2.74765   0.00051   0.00090   0.00000   0.00090   2.74856
   A19        2.10592  -0.01971   0.00691   0.00000   0.00691   2.11283
   A20        1.92016  -0.00378  -0.00031   0.00000  -0.00031   1.91985
   A21        1.99897   0.02888  -0.00004   0.00000  -0.00004   1.99893
   A22        1.46575   0.00802   0.00040   0.00000   0.00040   1.46615
   A23        1.92365  -0.00473   0.00123   0.00000   0.00123   1.92488
   A24        1.81406  -0.00169  -0.00133   0.00000  -0.00133   1.81274
   A25        1.89667   0.00037   0.00011   0.00000   0.00011   1.89678
   A26        1.91435  -0.00206  -0.00020   0.00000  -0.00020   1.91416
   A27        1.88196  -0.00020   0.00017   0.00000   0.00017   1.88213
   A28        1.92723   0.00063  -0.00058   0.00000  -0.00058   1.92665
   A29        1.90092  -0.00057  -0.00021   0.00000  -0.00021   1.90071
   A30        1.94161   0.00179   0.00072   0.00000   0.00072   1.94232
   A31        1.89664  -0.00274  -0.00119   0.00000  -0.00119   1.89544
   A32        1.84626  -0.00383  -0.00141   0.00000  -0.00142   1.84485
   A33        1.90032   0.01065   0.00369   0.00000   0.00369   1.90402
   A34        2.23414   0.00033   0.00503   0.00000   0.00503   2.23917
   A35        1.92601  -0.00090  -0.00218   0.00000  -0.00218   1.92382
   A36        1.94607  -0.00442  -0.00193   0.00000  -0.00193   1.94414
   A37        1.88900   0.00219   0.00410   0.00000   0.00410   1.89310
   A38        1.88354   0.00673   0.00278   0.00000   0.00278   1.88633
   A39        1.92331  -0.00106  -0.00206   0.00000  -0.00206   1.92126
   A40        1.89589  -0.00264  -0.00078   0.00000  -0.00078   1.89511
   A41        1.99318   0.00700  -0.00231   0.00000  -0.00231   1.99086
   A42        2.11549  -0.00344  -0.00675   0.00000  -0.00676   2.10874
   A43        2.03727   0.00446   0.00729   0.00000   0.00729   2.04455
   A44        2.13027  -0.00104  -0.00052   0.00000  -0.00052   2.12974
   A45        2.08242  -0.01787  -0.00043   0.00000  -0.00043   2.08199
   A46        1.15918  -0.00813   0.00126   0.00000   0.00126   1.16044
   A47        1.62558  -0.00970   0.00155   0.00000   0.00155   1.62713
   A48        1.60567   0.01543  -0.00134   0.00000  -0.00134   1.60433
   A49        3.13489   0.00471   0.00409   0.00000   0.00409   3.13898
   A50        1.84164   0.00634   0.00114   0.00000   0.00114   1.84278
   A51        1.68412  -0.01770   0.00055   0.00000   0.00055   1.68467
   A52        2.15163  -0.01955   0.00099   0.00000   0.00099   2.15262
   A53        2.61233   0.00524  -0.00286   0.00000  -0.00286   2.60947
   A54        1.87649   0.01483   0.00093   0.00000   0.00093   1.87742
   A55        2.75456   0.00684  -0.00019   0.00000  -0.00019   2.75436
   A56        1.97741   0.01163   0.00179   0.00000   0.00179   1.97920
   A57        1.73434  -0.00752   0.00054   0.00000   0.00054   1.73488
   A58        1.51086   0.01332   0.00159   0.00000   0.00159   1.51245
   A59        1.58252  -0.00778  -0.00150   0.00000  -0.00150   1.58103
   A60        1.54131  -0.01920  -0.00194   0.00000  -0.00194   1.53936
   A61        1.58876   0.00961   0.00035   0.00000   0.00035   1.58912
   A62        1.29581  -0.00348   0.00139   0.00000   0.00139   1.29720
   A63        3.31705  -0.02517   0.00464   0.00000   0.00464   3.32169
   A64        3.23125   0.00573   0.00021   0.00000   0.00021   3.23146
   A65        3.07264   0.00018   0.00297   0.00000   0.00297   3.07561
   A66        3.08583  -0.00415   0.00101   0.00000   0.00101   3.08684
    D1        3.11379  -0.00116  -0.00038   0.00000  -0.00038   3.11342
    D2       -1.02110   0.00078  -0.00096   0.00000  -0.00096  -1.02206
    D3        1.02636  -0.00048  -0.00047   0.00000  -0.00047   1.02588
    D4        1.03738  -0.00021   0.00082   0.00000   0.00082   1.03820
    D5       -3.09752   0.00173   0.00024   0.00000   0.00024  -3.09728
    D6       -1.05006   0.00047   0.00072   0.00000   0.00072  -1.04934
    D7       -1.08439  -0.00121   0.00043   0.00000   0.00043  -1.08396
    D8        1.06390   0.00073  -0.00016   0.00000  -0.00016   1.06374
    D9        3.11136  -0.00053   0.00033   0.00000   0.00033   3.11169
   D10       -3.11561  -0.00501  -0.00337   0.00000  -0.00337  -3.11898
   D11        0.00568  -0.00372  -0.00137   0.00000  -0.00137   0.00431
   D12        2.90718  -0.00229  -0.00260   0.00000  -0.00260   2.90458
   D13        1.01809  -0.00688  -0.00162   0.00000  -0.00162   1.01648
   D14       -2.14381  -0.00559   0.00038   0.00000   0.00038  -2.14343
   D15        0.75770  -0.00416  -0.00084   0.00000  -0.00084   0.75685
   D16       -1.03485  -0.00469  -0.00208   0.00000  -0.00208  -1.03692
   D17        2.08644  -0.00340  -0.00008   0.00000  -0.00008   2.08636
   D18       -1.29524  -0.00197  -0.00131   0.00000  -0.00131  -1.29655
   D19       -1.23573   0.00299  -0.00051   0.00000  -0.00051  -1.23623
   D20        2.86946  -0.00961  -0.00187   0.00000  -0.00187   2.86759
   D21       -3.02769   0.00189   0.00075   0.00000   0.00075  -3.02694
   D22        0.95440   0.00258  -0.00045   0.00000  -0.00045   0.95395
   D23       -1.22360  -0.01001  -0.00181   0.00000  -0.00181  -1.22541
   D24       -0.83756   0.00149   0.00081   0.00000   0.00081  -0.83675
   D25        3.00734   0.00175  -0.00114   0.00000  -0.00114   3.00621
   D26        0.82934  -0.01085  -0.00250   0.00000  -0.00250   0.82685
   D27        1.21538   0.00065   0.00013   0.00000   0.00013   1.21551
   D28       -0.05154   0.01189   0.00197   0.00000   0.00197  -0.04957
   D29        3.10926   0.01065   0.00004   0.00000   0.00004   3.10930
   D30        0.00327  -0.00088  -0.00081   0.00000  -0.00081   0.00246
   D31        3.12505   0.00061   0.00116   0.00000   0.00116   3.12621
   D32       -2.45791  -0.00044  -0.00011   0.00000  -0.00012  -2.45803
   D33       -0.51497   0.00315   0.00072   0.00000   0.00072  -0.51425
   D34       -0.47919   0.00043   0.00222   0.00000   0.00222  -0.47697
   D35        2.71817   0.00458   0.00121   0.00000   0.00121   2.71938
   D36        0.21528   0.00088  -0.00030   0.00000  -0.00030   0.21498
   D37        1.11902  -0.00997   0.00117   0.00000   0.00117   1.12019
   D38        2.04585   0.00111   0.00091   0.00000   0.00091   2.04676
   D39        2.08164  -0.00160   0.00241   0.00000   0.00241   2.08404
   D40       -1.00419   0.00255   0.00140   0.00000   0.00140  -1.00279
   D41        2.77611  -0.00115  -0.00011   0.00000  -0.00011   2.77600
   D42       -2.60333  -0.01200   0.00136   0.00000   0.00136  -2.60198
   D43       -0.92108   0.01526  -0.00438   0.00000  -0.00438  -0.92546
   D44        2.23918   0.00999  -0.00198   0.00000  -0.00198   2.23720
   D45        0.52010  -0.00414   0.00017   0.00000   0.00017   0.52027
   D46        0.62618  -0.00345   0.00024   0.00000   0.00024   0.62642
   D47        0.76460   0.00381   0.00139   0.00000   0.00139   0.76598
   D48       -2.61662  -0.00755  -0.00280   0.00000  -0.00280  -2.61942
   D49       -1.27644  -0.01359  -0.00094   0.00000  -0.00094  -1.27738
   D50       -1.38538  -0.00211   0.00037   0.00000   0.00037  -1.38501
   D51       -1.27930  -0.00141   0.00043   0.00000   0.00043  -1.27887
   D52       -1.14089   0.00585   0.00158   0.00000   0.00158  -1.13930
   D53        1.76108  -0.00552  -0.00260   0.00000  -0.00260   1.75848
   D54        3.10126  -0.01156  -0.00074   0.00000  -0.00074   3.10052
   D55        1.04592  -0.00191  -0.00175   0.00000  -0.00175   1.04417
   D56        3.13897   0.00307  -0.00096   0.00000  -0.00096   3.13801
   D57       -1.05995  -0.00143  -0.00047   0.00000  -0.00047  -1.06042
   D58       -1.04387  -0.00145  -0.00139   0.00000  -0.00139  -1.04526
   D59        1.04918   0.00352  -0.00061   0.00000  -0.00061   1.04857
   D60        3.13344  -0.00098  -0.00012   0.00000  -0.00012   3.13333
   D61        3.12648  -0.00235  -0.00121   0.00000  -0.00121   3.12527
   D62       -1.06365   0.00262  -0.00043   0.00000  -0.00043  -1.06408
   D63        1.02061  -0.00188   0.00006   0.00000   0.00006   1.02067
   D64       -1.14044   0.00073  -0.00186   0.00000  -0.00186  -1.14231
   D65        3.01239   0.00241   0.00007   0.00000   0.00007   3.01246
   D66        0.94477   0.00220   0.00054   0.00000   0.00054   0.94530
   D67        3.13962   0.00107  -0.00151   0.00000  -0.00151   3.13811
   D68        1.00926   0.00275   0.00043   0.00000   0.00043   1.00969
   D69       -1.05836   0.00254   0.00089   0.00000   0.00089  -1.05747
   D70        2.74895  -0.00790   0.00003   0.00000   0.00004   2.74899
   D71       -1.49865  -0.00790  -0.00030   0.00000  -0.00030  -1.49895
   D72       -0.48324  -0.00039  -0.00015   0.00000  -0.00015  -0.48339
   D73        2.67701   0.00062  -0.00063   0.00000  -0.00063   2.67638
   D74       -2.97703  -0.00123  -0.00267   0.00000  -0.00267  -2.97970
   D75        3.08231  -0.00781  -0.00390   0.00000  -0.00390   3.07841
   D76        0.16057   0.00160  -0.00023   0.00000  -0.00023   0.16034
   D77       -1.13452   0.00594  -0.00156   0.00000  -0.00156  -1.13608
   D78       -2.09618   0.00313   0.00351   0.00000   0.00351  -2.09267
   D79        1.02575   0.00213   0.00410   0.00000   0.00410   1.02985
   D80        0.02175   0.00372   0.00144   0.00000   0.00144   0.02319
   D81       -3.13950   0.00271   0.00202   0.00000   0.00203  -3.13748
   D82        2.10683   0.00480   0.00012   0.00000   0.00012   2.10695
   D83       -1.05442   0.00380   0.00071   0.00000   0.00071  -1.05371
   D84       -2.89160  -0.00024   0.00065   0.00000   0.00065  -2.89095
   D85        0.77816  -0.01162  -0.00422   0.00000  -0.00423   0.77392
   D86       -2.16328  -0.00119   0.00081   0.00000   0.00081  -2.16246
   D87       -2.19688  -0.00001  -0.00202   0.00000  -0.00202  -2.19890
   D88        0.88857  -0.00392  -0.00078   0.00000  -0.00078   0.88780
   D89        2.48637   0.01163   0.00008   0.00000   0.00008   2.48646
   D90        3.14037  -0.00070   0.00010   0.00000   0.00010   3.14047
   D91        0.01760   0.00035  -0.00032   0.00000  -0.00032   0.01728
         Item               Value     Threshold  Converged?
 Maximum Force            0.308607     0.000450     NO 
 RMS     Force            0.028763     0.000300     NO 
 Maximum Displacement     0.028822     0.001800     NO 
 RMS     Displacement     0.005960     0.001200     NO 
 Predicted change in Energy=-9.854308D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 18:55:45 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.371807    5.285914    0.111884
      2          6           0       -9.221763    4.329450   -0.201105
      3          1           0      -11.329883    4.764305   -0.021850
      4          1           0      -10.352456    6.146442   -0.574035
      5          1           0      -10.317919    5.645183    1.150879
      6          6           0       -7.834592    4.971640   -0.082572
      7          8           0       -6.833840    4.312496   -0.332016
      8          8           0       -7.655071    6.233063    0.263196
      9          1           0       -8.403635    6.805613    0.459076
     10          7           0       -9.299914    3.158467    0.683912
     11          1           0       -9.350371    3.985719   -1.235630
     12          1           0       -9.054755    3.427715    1.646286
     13          1           0       -8.716023    2.335060    0.374091
     14          1           0       -3.951630   -0.861374    0.225925
     15          1           0       -6.415357   -0.485116    0.407396
     16          6           0       -3.867699    0.185437   -0.100361
     17          7           0       -6.280087    0.508102    0.185043
     18          1           0       -3.649898    0.811446    0.777152
     19          8           0       -5.882262    2.883540   -0.773443
     20          6           0       -5.177725    0.626799   -0.758544
     21          1           0       -3.025050    0.252505   -0.803835
     22          1           0       -7.144597    0.809972   -0.270748
     23          6           0       -5.107458    2.046893   -1.212446
     24          8           0       -4.204231    2.459869   -2.079692
     25          1           0       -5.361066   -0.015906   -1.639259
     26          1           0       -3.577324    1.826397   -2.444767
     27         29           0       -7.447569    2.653295   -0.186659
     28         17           0       -8.007638    2.149824   -1.785168
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528198   0.000000
     3  H    1.099031   2.159954   0.000000
     4  H    1.100621   2.172327   1.780610   0.000000
     5  H    1.100676   2.181873   1.781940   1.796602   0.000000
     6  C    2.563989   1.533199   3.501961   2.821584   2.853414
     7  O    3.696188   2.391568   4.529319   3.975248   4.014204
     8  O    2.881083   2.508752   3.967712   2.825658   2.867811
     9  H    2.510723   2.690084   3.600161   2.302114   2.343005
    10  N    2.449940   1.469886   2.682833   3.408558   2.727297
    11  H    2.132987   1.097695   2.449066   2.471965   3.063559
    12  H    2.746257   2.062492   3.121756   3.742370   2.599649
    13  H    3.393806   2.136403   3.590301   4.254820   3.758508
    14  H    8.889366   7.409541   9.281609   9.524704   9.149888
    15  H    7.003258   5.605911   7.203696   7.774415   7.305020
    16  C    8.268213   6.771189   8.755364   8.821000   8.542820
    17  N    6.290868   4.837900   6.607459   6.996519   6.605038
    18  H    8.102316   6.661758   8.674426   8.672496   8.244221
    19  O    5.168290   3.683815   5.811948   5.537953   5.568189
    20  C    7.031607   5.511316   7.450552   7.568246   7.433146
    21  H    8.952575   7.442044   9.483569   9.406497   9.278352
    22  H    5.531307   4.087321   5.763273   6.233800   5.955691
    23  C    6.321272   4.812523   6.893505   6.687591   6.758838
    24  O    7.129413   5.674508   7.766598   7.325196   7.613145
    25  H    7.502222   5.987937   7.816214   8.001451   8.025159
    26  H    8.041749   6.569550   8.637361   8.250142   8.540926
    27  Cu   3.946009   2.440793   4.422204   4.559661   4.356525
    28  Cl   4.361555   2.955356   4.580624   4.789361   5.116180
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.224009   0.000000
     8  O    1.320215   2.171929   0.000000
     9  H    1.995156   3.050527   0.962565   0.000000
    10  N    2.454030   2.906099   3.512214   3.762385   0.000000
    11  H    2.144568   2.693739   3.189212   3.423470   2.090821
    12  H    2.619438   3.103060   3.426665   3.639179   1.028961
    13  H    2.817271   2.819832   4.041329   4.482260   1.055896
    14  H    7.014030   5.948727   8.002993   8.868900   6.706192
    15  H    5.659548   4.872262   6.833126   7.557159   4.655408
    16  C    6.216455   5.087659   7.144938   8.044528   6.242031
    17  N    4.734056   3.879099   5.888282   6.651556   4.048785
    18  H    5.963054   4.860565   6.760140   7.656973   6.118814
    19  O    2.940928   1.772645   3.928966   4.822767   3.725562
    20  C    5.137463   4.063127   6.213806   7.075792   5.048015
    21  H    6.776589   5.586861   7.638240   8.571309   7.073325
    22  H    4.222675   3.516816   5.473170   6.169727   3.327491
    23  C    4.155481   2.981360   5.117799   6.025295   4.733757
    24  O    4.845307   3.660798   5.624447   6.554832   5.838795
    25  H    5.780763   4.755314   6.923251   7.758438   5.566713
    26  H    5.796279   4.609696   6.586333   7.517857   6.656656
    27  Cu   2.352732   1.775032   3.613885   4.309615   2.108145
    28  Cl   3.300216   2.857727   4.581805   5.183611   2.963729
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.950288   0.000000
    13  H    2.391292   1.710881   0.000000
    14  H    7.401139   6.815833   5.739214   0.000000
    15  H    5.594838   4.879704   3.639721   2.498890   0.000000
    16  C    6.766881   6.361501   5.324682   1.099690   2.682913
    17  N    4.851678   4.284642   3.050787   2.701637   1.026752
    18  H    6.828081   6.067350   5.305608   1.786958   3.076614
    19  O    3.668269   4.026900   3.106101   4.330180   3.609213
    20  C    5.377818   5.353475   4.089079   2.164982   2.031626
    21  H    7.357515   7.241712   6.173469   1.777550   3.674963
    22  H    3.985198   3.765143   2.282782   3.638010   1.633684
    23  C    4.664965   5.065587   3.952453   3.444251   3.278042
    24  O    5.433545   6.192513   5.137402   4.050967   4.443830
    25  H    5.664845   6.024672   4.564686   2.486008   2.349572
    26  H    6.281143   7.021623   5.883106   3.807468   4.640298
    27  Cu   2.548794   2.557823   1.422916   4.974405   3.356782
    28  Cl   2.339965   3.808456   2.280027   5.437187   3.779630
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.450548   0.000000
    18  H    1.099706   2.713025   0.000000
    19  O    3.433842   2.592232   3.417802   0.000000
    20  C    1.531070   1.455900   2.174100   2.364207   0.000000
    21  H    1.099742   3.411521   1.789517   3.884190   2.185442
    22  H    3.340230   1.022863   3.648426   2.479087   2.034719
    23  C    2.497750   2.386611   2.758498   1.221893   1.492525
    24  O    3.033818   3.639724   3.344569   2.168311   2.460339
    25  H    2.153809   2.108853   3.074353   3.070516   1.105596
    26  H    2.876337   3.994838   3.378780   3.037041   2.616041
    27  Cu   4.348936   2.470431   4.329393   1.687458   3.096115
    28  Cl   4.882263   3.092154   5.229401   2.465593   3.373717
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.191136   0.000000
    23  C    2.779067   2.562558   0.000000
    24  O    2.809045   3.826250   1.318516   0.000000
    25  H    2.495386   2.394970   2.121703   2.767979   0.000000
    26  H    2.339829   4.299409   1.977004   0.963109   2.687872
    27  Cu   5.069849   1.869947   2.626039   3.760349   3.686214
    28  Cl   5.421164   2.198525   2.957981   3.827372   3.422867
                   26         27         28
    26  H    0.000000
    27  Cu   4.556491   0.000000
    28  Cl   4.490808   1.767029   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.31D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.096440   -0.398312    0.084772
      2          6           0        2.571752   -0.323666    0.156476
      3          1           0        4.430502   -1.396115    0.402044
      4          1           0        4.548947    0.344222    0.759492
      5          1           0        4.454623   -0.225948   -0.941621
      6          6           0        2.001501    1.046028   -0.230115
      7          8           0        0.793266    1.237517   -0.188914
      8          8           0        2.760959    2.062277   -0.595399
      9          1           0        3.718957    1.977299   -0.634748
     10          7           0        1.986508   -1.361768   -0.703988
     11          1           0        2.279245   -0.533711    1.193421
     12          1           0        2.133222   -1.122269   -1.693875
     13          1           0        0.964932   -1.557290   -0.522138
     14          1           0       -4.666997   -0.820649   -1.345130
     15          1           0       -2.586642   -2.169090   -1.031638
     16          6           0       -4.082980    0.057787   -1.034338
     17          7           0       -2.059886   -1.310368   -0.833283
     18          1           0       -3.692251    0.556839   -1.933020
     19          8           0       -0.919715    0.845792    0.044584
     20          6           0       -2.931984   -0.383465   -0.126219
     21          1           0       -4.762610    0.746377   -0.511480
     22          1           0       -1.296558   -1.590920   -0.212904
     23          6           0       -2.109538    0.781208    0.315087
     24          8           0       -2.628777    1.788558    0.988971
     25          1           0       -3.359507   -0.872118    0.768648
     26          1           0       -3.564117    1.770045    1.217832
     27         29           0        0.162424   -0.421307   -0.221778
     28         17           0       -0.006789   -0.960850    1.452334
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1406426      0.3661101      0.3300089
 Leave Link  202 at Mon Jul 26 18:55:45 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1712.4773715800 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2035
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     112
 GePol: Fraction of low-weight points (<1% of avg)   =       5.50%
 GePol: Cavity surface area                          =    271.875 Ang**2
 GePol: Cavity volume                                =    285.544 Ang**3
 Leave Link  301 at Mon Jul 26 18:55:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.16D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.63D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 18:55:46 2021, MaxMem=  4294967296 cpu:         9.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 18:55:46 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001167   -0.000075    0.000378 Ang=   0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.001812    0.000115   -0.000590 Ang=  -0.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.89D-01
 Max alpha theta=  0.264 degrees.
 Max  beta theta=  0.323 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 Leave Link  401 at Mon Jul 26 18:55:48 2021, MaxMem=  4294967296 cpu:        20.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12423675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   2027.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for    292     42.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.44D-15 for   2027.
 Iteration    1 A^-1*A deviation from orthogonality  is 7.46D-14 for   1262   1259.
 E= -2747.17360697681    
 DIIS: error= 9.62D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17360697681     IErMin= 1 ErrMin= 9.62D-06
 ErrMax= 9.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-08 BMatP= 7.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   219.306 Goal=   None    Shift=    0.000
 Gap=   215.052 Goal=   None    Shift=    0.000
 RMSDP=2.77D-06 MaxDP=4.20D-04              OVMax= 8.91D-06

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  1.00D+00
 E= -2747.17360697921     Delta-E=       -0.000000002406 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17360697921     IErMin= 2 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-10 BMatP= 7.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-02 0.997D+00
 Coeff:      0.320D-02 0.997D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.74D-07 MaxDP=9.32D-06 DE=-2.41D-09 OVMax= 2.12D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  1.00D+00  1.03D+00
 E= -2747.17360697922     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 2.78D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17360697922     IErMin= 2 ErrMin= 2.13D-07
 ErrMax= 2.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-10 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-02 0.528D+00 0.474D+00
 Coeff:     -0.223D-02 0.528D+00 0.474D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=1.74D-05 DE=-1.09D-11 OVMax= 1.57D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.90D-08    CP:  1.00D+00  1.06D+00  6.08D-01
 E= -2747.17360697926     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 7.01D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17360697926     IErMin= 4 ErrMin= 7.01D-08
 ErrMax= 7.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-11 BMatP= 3.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.141D-02 0.205D+00 0.250D+00 0.547D+00
 Coeff:     -0.141D-02 0.205D+00 0.250D+00 0.547D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=2.19D-06 DE=-4.09D-11 OVMax= 4.65D-07

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.00D+00  1.06D+00  6.60D-01  8.35D-01
 E= -2747.17360697935     Delta-E=       -0.000000000084 Rises=F Damp=F
 DIIS: error= 2.84D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17360697935     IErMin= 5 ErrMin= 2.84D-08
 ErrMax= 2.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 2.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-03-0.145D-01 0.268D-01 0.285D+00 0.703D+00
 Coeff:     -0.212D-03-0.145D-01 0.268D-01 0.285D+00 0.703D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=8.99D-07 DE=-8.37D-11 OVMax= 4.63D-07

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.17D-09    CP:  1.00D+00  1.06D+00  6.68D-01  9.72D-01  8.25D-01
 E= -2747.17360697927     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 2.35D-08 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2747.17360697935     IErMin= 6 ErrMin= 2.35D-08
 ErrMax= 2.35D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-12 BMatP= 4.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.736D-04-0.374D-01-0.188D-01 0.715D-01 0.407D+00 0.578D+00
 Coeff:      0.736D-04-0.374D-01-0.188D-01 0.715D-01 0.407D+00 0.578D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=5.46D-09 MaxDP=4.54D-07 DE= 7.55D-11 OVMax= 2.48D-07

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17360698     A.U. after    6 cycles
            NFock=  6  Conv=0.55D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741399594375D+03 PE=-9.931999853862D+03 EE= 2.730949280928D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 18:56:46 2021, MaxMem=  4294967296 cpu:       908.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76588893D+02


 **** Warning!!: The largest beta MO coefficient is  0.76297069D+02

 Leave Link  801 at Mon Jul 26 18:56:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 18:56:47 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 18:56:47 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     197
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:01:24 2021, MaxMem=  4294967296 cpu:      4415.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.36D+02 1.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.27D+00 4.59D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.29D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.01D-03 9.12D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.50D-05 9.13D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.59D-07 5.56D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.36D-09 4.11D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.11D-11 4.68D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.67D-13 3.81D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 5.30D-15 3.98D-09.
      3 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 4.30D-15 3.71D-09.
      1 vectors produced by pass 11 Test12= 5.05D-14 1.15D-09 XBig12= 2.36D-16 1.51D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   636 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.94 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:20:12 2021, MaxMem=  4294967296 cpu:     18042.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     197
 Leave Link  701 at Mon Jul 26 19:20:21 2021, MaxMem=  4294967296 cpu:       133.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:20:21 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:24:08 2021, MaxMem=  4294967296 cpu:      3627.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.78561007D-02-4.17684106D-01-1.25761627D+00
 Polarizability= 1.97939396D+02-1.64117589D+00 1.48348501D+02
                -8.12938286D+00-5.38678799D-01 1.39532650D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002571601    0.002881550    0.004144816
      2        6          -0.025964424    0.021402353    0.003145318
      3        1           0.009788502    0.004485154    0.000989636
      4        1          -0.000873244   -0.007740383    0.006128132
      5        1          -0.002192814   -0.002127268   -0.008664765
      6        6          -0.003678719    0.052018802   -0.001596842
      7        8          -0.074080037    0.200362337    0.059214480
      8        8           0.002065704   -0.008969106   -0.004140964
      9        1          -0.004472797   -0.010590731   -0.003265184
     10        7           0.014148007    0.005583202    0.011659944
     11        1           0.004183003    0.006374835    0.011231922
     12        1          -0.005606670   -0.010700891   -0.011488385
     13        1          -0.091187303   -0.009457362    0.037953713
     14        1          -0.000039933    0.009923317   -0.003503977
     15        1           0.001612124    0.016521834    0.001032697
     16        6           0.008275014   -0.000177641    0.003015379
     17        7          -0.007164801   -0.015110715    0.002492545
     18        1          -0.001712628   -0.005730444   -0.007454914
     19        8           0.197890553   -0.102799128   -0.070252932
     20        6           0.000244024   -0.020016994   -0.005130292
     21        1          -0.007064974   -0.001605807    0.006912201
     22        1           0.014870362   -0.033130368    0.002345342
     23        6           0.025936894   -0.009650002   -0.011825939
     24        8          -0.011703661    0.002606757    0.009747518
     25        1           0.004792452    0.008984619    0.003094345
     26        1          -0.006544238   -0.004501795    0.006994403
     27       29           0.075018675    0.016042515    0.222464066
     28       17          -0.113967469   -0.104878639   -0.265242264
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.265242264 RMS     0.056977301
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 19:24:08 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.305950777 RMS     0.028571552
 Search for a local minimum.
 Step number   8 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28572D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.62641.
 Iteration  1 RMS(Cart)=  0.00229522 RMS(Int)=  0.00012170
 Iteration  2 RMS(Cart)=  0.00008233 RMS(Int)=  0.00000148
 Iteration  3 RMS(Cart)=  0.00000470 RMS(Int)=  0.00000021
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000021
 ITry= 1 IFail=0 DXMaxC= 1.16D-02 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88787  -0.00415  -0.00018   0.00000  -0.00018   2.88770
    R2        2.07687  -0.01079   0.00007   0.00000   0.00007   2.07694
    R3        2.07987  -0.00989  -0.00035   0.00000  -0.00035   2.07952
    R4        2.07998  -0.00897   0.00003   0.00000   0.00003   2.08001
    R5        2.89733   0.00566   0.00172   0.00000   0.00172   2.89905
    R6        2.77768   0.01183  -0.00046   0.00000  -0.00046   2.77722
    R7        2.07434  -0.01308  -0.00013   0.00000  -0.00013   2.07422
    R8        2.31304  -0.00871  -0.00118   0.00000  -0.00118   2.31186
    R9        2.49485  -0.02095   0.00027   0.00000   0.00027   2.49512
   R10        4.44602   0.05015  -0.00024   0.00000  -0.00024   4.44577
   R11        3.34981   0.15497   0.00028   0.00000   0.00028   3.35010
   R12        3.35432   0.06413   0.00061   0.00000   0.00061   3.35494
   R13        1.81898  -0.00349  -0.00057   0.00000  -0.00057   1.81841
   R14        1.94446  -0.01488  -0.00034   0.00000  -0.00034   1.94412
   R15        1.99535  -0.01037  -0.00044   0.00000  -0.00044   1.99491
   R16        3.98382   0.03277  -0.00100   0.00000  -0.00100   3.98282
   R17        2.68892   0.07430   0.00010   0.00000   0.00010   2.68903
   R18        2.07811  -0.01048  -0.00026   0.00000  -0.00026   2.07786
   R19        1.94028  -0.01597  -0.00009   0.00000  -0.00009   1.94019
   R20        2.07814  -0.00956   0.00031   0.00000   0.00031   2.07845
   R21        2.89330  -0.00162  -0.00035   0.00000  -0.00035   2.89295
   R22        2.07821  -0.00993  -0.00049   0.00000  -0.00049   2.07772
   R23        2.75125   0.01406  -0.00153   0.00000  -0.00153   2.74972
   R24        1.93293   0.00641  -0.00078   0.00000  -0.00078   1.93215
   R25        2.30904   0.01087  -0.00034   0.00000  -0.00034   2.30870
   R26        3.18883   0.10566   0.00147   0.00000   0.00147   3.19031
   R27        2.82046   0.00894  -0.00049   0.00000  -0.00049   2.81997
   R28        2.08927  -0.00848  -0.00017   0.00000  -0.00017   2.08910
   R29        3.53369   0.03544  -0.00079   0.00000  -0.00079   3.53289
   R30        2.49163  -0.02411  -0.00011   0.00000  -0.00011   2.49153
   R31        1.82001  -0.00395   0.00005   0.00000   0.00005   1.82006
   R32        3.33920   0.30595   0.00140   0.00000   0.00140   3.34060
    A1        1.91141  -0.00194  -0.00040   0.00000  -0.00040   1.91101
    A2        1.92674   0.00053   0.00008   0.00000   0.00008   1.92682
    A3        1.93990   0.00304   0.00026   0.00000   0.00026   1.94015
    A4        1.88659   0.00004  -0.00023   0.00000  -0.00023   1.88636
    A5        1.88858  -0.00060   0.00034   0.00000   0.00034   1.88891
    A6        1.90945  -0.00117  -0.00006   0.00000  -0.00006   1.90940
    A7        1.98547  -0.00257   0.00042   0.00000   0.00042   1.98589
    A8        1.91270   0.00205  -0.00080   0.00000  -0.00080   1.91190
    A9        1.87637   0.00148   0.00042   0.00000   0.00042   1.87679
   A10        1.91265   0.00171   0.00005   0.00000   0.00005   1.91271
   A11        1.88602  -0.00014  -0.00041   0.00000  -0.00041   1.88561
   A12        1.88784  -0.00265   0.00032   0.00000   0.00032   1.88816
   A13        2.09257   0.01350  -0.00004   0.00000  -0.00004   2.09252
   A14        2.14537  -0.00584   0.00088   0.00000   0.00088   2.14625
   A15        1.30018   0.00358  -0.00041   0.00000  -0.00041   1.29978
   A16        2.04511  -0.00764  -0.00082   0.00000  -0.00082   2.04429
   A17        2.76717   0.00243  -0.00060   0.00000  -0.00060   2.76657
   A18        2.74856   0.00027   0.00036   0.00000   0.00036   2.74892
   A19        2.11283  -0.02076   0.00276   0.00000   0.00276   2.11559
   A20        1.91985  -0.00376  -0.00012   0.00000  -0.00012   1.91973
   A21        1.99893   0.02894  -0.00002   0.00000  -0.00002   1.99891
   A22        1.46615   0.00811   0.00016   0.00000   0.00016   1.46631
   A23        1.92488  -0.00472   0.00049   0.00000   0.00049   1.92537
   A24        1.81274  -0.00172  -0.00053   0.00000  -0.00053   1.81221
   A25        1.89678   0.00032   0.00004   0.00000   0.00004   1.89682
   A26        1.91416  -0.00191  -0.00008   0.00000  -0.00008   1.91408
   A27        1.88213  -0.00025   0.00007   0.00000   0.00007   1.88220
   A28        1.92665   0.00056  -0.00023   0.00000  -0.00023   1.92642
   A29        1.90071  -0.00055  -0.00008   0.00000  -0.00008   1.90062
   A30        1.94232   0.00179   0.00029   0.00000   0.00029   1.94261
   A31        1.89544  -0.00257  -0.00048   0.00000  -0.00048   1.89497
   A32        1.84485  -0.00358  -0.00056   0.00000  -0.00056   1.84428
   A33        1.90402   0.01029   0.00148   0.00000   0.00148   1.90549
   A34        2.23917  -0.00004   0.00201   0.00000   0.00201   2.24118
   A35        1.92382  -0.00052  -0.00087   0.00000  -0.00087   1.92295
   A36        1.94414  -0.00372  -0.00077   0.00000  -0.00077   1.94337
   A37        1.89310   0.00161   0.00164   0.00000   0.00164   1.89474
   A38        1.88633   0.00572   0.00111   0.00000   0.00111   1.88744
   A39        1.92126  -0.00065  -0.00082   0.00000  -0.00082   1.92044
   A40        1.89511  -0.00251  -0.00031   0.00000  -0.00031   1.89480
   A41        1.99086   0.00742  -0.00092   0.00000  -0.00092   1.98994
   A42        2.10874  -0.00208  -0.00270   0.00000  -0.00270   2.10604
   A43        2.04455   0.00247   0.00291   0.00000   0.00291   2.04746
   A44        2.12974  -0.00041  -0.00021   0.00000  -0.00021   2.12953
   A45        2.08199  -0.01787  -0.00017   0.00000  -0.00017   2.08181
   A46        1.16044  -0.00841   0.00050   0.00000   0.00050   1.16094
   A47        1.62713  -0.00991   0.00062   0.00000   0.00062   1.62775
   A48        1.60433   0.01573  -0.00054   0.00000  -0.00054   1.60379
   A49        3.13898   0.00427   0.00163   0.00000   0.00163   3.14062
   A50        1.84278   0.00619   0.00045   0.00000   0.00045   1.84323
   A51        1.68467  -0.01767   0.00022   0.00000   0.00022   1.68489
   A52        2.15262  -0.01945   0.00040   0.00000   0.00040   2.15302
   A53        2.60947   0.00527  -0.00114   0.00000  -0.00114   2.60833
   A54        1.87742   0.01469   0.00037   0.00000   0.00037   1.87779
   A55        2.75436   0.00685  -0.00008   0.00000  -0.00008   2.75429
   A56        1.97920   0.01160   0.00072   0.00000   0.00072   1.97992
   A57        1.73488  -0.00739   0.00022   0.00000   0.00022   1.73510
   A58        1.51245   0.01321   0.00064   0.00000   0.00064   1.51309
   A59        1.58103  -0.00762  -0.00060   0.00000  -0.00060   1.58043
   A60        1.53936  -0.01916  -0.00078   0.00000  -0.00078   1.53859
   A61        1.58912   0.00941   0.00014   0.00000   0.00014   1.58926
   A62        1.29720  -0.00358   0.00056   0.00000   0.00056   1.29776
   A63        3.32169  -0.02536   0.00186   0.00000   0.00185   3.32355
   A64        3.23146   0.00582   0.00008   0.00000   0.00008   3.23154
   A65        3.07561   0.00002   0.00119   0.00000   0.00119   3.07680
   A66        3.08684  -0.00412   0.00040   0.00000   0.00040   3.08724
    D1        3.11342  -0.00114  -0.00015   0.00000  -0.00015   3.11327
    D2       -1.02206   0.00081  -0.00038   0.00000  -0.00038  -1.02245
    D3        1.02588  -0.00040  -0.00019   0.00000  -0.00019   1.02569
    D4        1.03820  -0.00030   0.00033   0.00000   0.00033   1.03853
    D5       -3.09728   0.00165   0.00009   0.00000   0.00009  -3.09719
    D6       -1.04934   0.00043   0.00029   0.00000   0.00029  -1.04905
    D7       -1.08396  -0.00124   0.00017   0.00000   0.00017  -1.08379
    D8        1.06374   0.00072  -0.00006   0.00000  -0.00006   1.06368
    D9        3.11169  -0.00050   0.00013   0.00000   0.00013   3.11182
   D10       -3.11898  -0.00489  -0.00135   0.00000  -0.00135  -3.12032
   D11        0.00431  -0.00373  -0.00055   0.00000  -0.00055   0.00376
   D12        2.90458  -0.00206  -0.00104   0.00000  -0.00104   2.90354
   D13        1.01648  -0.00703  -0.00065   0.00000  -0.00065   1.01583
   D14       -2.14343  -0.00587   0.00015   0.00000   0.00015  -2.14327
   D15        0.75685  -0.00420  -0.00034   0.00000  -0.00034   0.75651
   D16       -1.03692  -0.00473  -0.00083   0.00000  -0.00083  -1.03775
   D17        2.08636  -0.00357  -0.00003   0.00000  -0.00003   2.08633
   D18       -1.29655  -0.00190  -0.00052   0.00000  -0.00052  -1.29707
   D19       -1.23623   0.00315  -0.00020   0.00000  -0.00020  -1.23644
   D20        2.86759  -0.00955  -0.00075   0.00000  -0.00075   2.86685
   D21       -3.02694   0.00205   0.00030   0.00000   0.00030  -3.02664
   D22        0.95395   0.00249  -0.00018   0.00000  -0.00018   0.95377
   D23       -1.22541  -0.01021  -0.00072   0.00000  -0.00072  -1.22614
   D24       -0.83675   0.00139   0.00032   0.00000   0.00032  -0.83643
   D25        3.00621   0.00176  -0.00045   0.00000  -0.00045   3.00575
   D26        0.82685  -0.01093  -0.00100   0.00000  -0.00100   0.82585
   D27        1.21551   0.00066   0.00005   0.00000   0.00005   1.21556
   D28       -0.04957   0.01198   0.00079   0.00000   0.00079  -0.04878
   D29        3.10930   0.01088   0.00002   0.00000   0.00002   3.10932
   D30        0.00246  -0.00080  -0.00032   0.00000  -0.00032   0.00213
   D31        3.12621   0.00054   0.00046   0.00000   0.00046   3.12667
   D32       -2.45803  -0.00049  -0.00005   0.00000  -0.00005  -2.45808
   D33       -0.51425   0.00303   0.00029   0.00000   0.00029  -0.51396
   D34       -0.47697   0.00037   0.00089   0.00000   0.00089  -0.47608
   D35        2.71938   0.00450   0.00048   0.00000   0.00048   2.71986
   D36        0.21498   0.00091  -0.00012   0.00000  -0.00012   0.21486
   D37        1.12019  -0.00994   0.00047   0.00000   0.00047   1.12066
   D38        2.04676   0.00095   0.00036   0.00000   0.00036   2.04713
   D39        2.08404  -0.00171   0.00096   0.00000   0.00096   2.08501
   D40       -1.00279   0.00242   0.00056   0.00000   0.00056  -1.00223
   D41        2.77600  -0.00117  -0.00005   0.00000  -0.00005   2.77595
   D42       -2.60198  -0.01202   0.00054   0.00000   0.00054  -2.60143
   D43       -0.92546   0.01532  -0.00175   0.00000  -0.00175  -0.92721
   D44        2.23720   0.00994  -0.00079   0.00000  -0.00079   2.23640
   D45        0.52027  -0.00431   0.00007   0.00000   0.00007   0.52034
   D46        0.62642  -0.00350   0.00009   0.00000   0.00009   0.62651
   D47        0.76598   0.00375   0.00055   0.00000   0.00055   0.76654
   D48       -2.61942  -0.00741  -0.00112   0.00000  -0.00112  -2.62054
   D49       -1.27738  -0.01351  -0.00037   0.00000  -0.00037  -1.27776
   D50       -1.38501  -0.00231   0.00015   0.00000   0.00015  -1.38486
   D51       -1.27887  -0.00150   0.00017   0.00000   0.00017  -1.27870
   D52       -1.13930   0.00575   0.00063   0.00000   0.00063  -1.13867
   D53        1.75848  -0.00541  -0.00104   0.00000  -0.00104   1.75744
   D54        3.10052  -0.01151  -0.00030   0.00000  -0.00030   3.10022
   D55        1.04417  -0.00160  -0.00070   0.00000  -0.00070   1.04348
   D56        3.13801   0.00281  -0.00038   0.00000  -0.00038   3.13763
   D57       -1.06042  -0.00150  -0.00019   0.00000  -0.00019  -1.06061
   D58       -1.04526  -0.00115  -0.00056   0.00000  -0.00056  -1.04582
   D59        1.04857   0.00327  -0.00024   0.00000  -0.00024   1.04833
   D60        3.13333  -0.00104  -0.00005   0.00000  -0.00005   3.13328
   D61        3.12527  -0.00203  -0.00049   0.00000  -0.00049   3.12478
   D62       -1.06408   0.00238  -0.00017   0.00000  -0.00017  -1.06425
   D63        1.02067  -0.00193   0.00003   0.00000   0.00003   1.02070
   D64       -1.14231   0.00092  -0.00075   0.00000  -0.00075  -1.14305
   D65        3.01246   0.00217   0.00003   0.00000   0.00003   3.01249
   D66        0.94530   0.00218   0.00021   0.00000   0.00021   0.94552
   D67        3.13811   0.00108  -0.00060   0.00000  -0.00060   3.13751
   D68        1.00969   0.00233   0.00017   0.00000   0.00017   1.00986
   D69       -1.05747   0.00234   0.00036   0.00000   0.00036  -1.05711
   D70        2.74899  -0.00809   0.00001   0.00000   0.00001   2.74900
   D71       -1.49895  -0.00796  -0.00012   0.00000  -0.00012  -1.49907
   D72       -0.48339  -0.00048  -0.00006   0.00000  -0.00006  -0.48345
   D73        2.67638   0.00048  -0.00025   0.00000  -0.00025   2.67612
   D74       -2.97970  -0.00107  -0.00107   0.00000  -0.00107  -2.98077
   D75        3.07841  -0.00771  -0.00156   0.00000  -0.00156   3.07685
   D76        0.16034   0.00148  -0.00009   0.00000  -0.00009   0.16024
   D77       -1.13608   0.00595  -0.00062   0.00000  -0.00062  -1.13670
   D78       -2.09267   0.00288   0.00140   0.00000   0.00140  -2.09127
   D79        1.02985   0.00191   0.00164   0.00000   0.00164   1.03148
   D80        0.02319   0.00368   0.00057   0.00000   0.00057   0.02376
   D81       -3.13748   0.00271   0.00081   0.00000   0.00081  -3.13667
   D82        2.10695   0.00475   0.00005   0.00000   0.00005   2.10700
   D83       -1.05371   0.00378   0.00028   0.00000   0.00028  -1.05343
   D84       -2.89095  -0.00025   0.00026   0.00000   0.00026  -2.89069
   D85        0.77392  -0.01121  -0.00168   0.00000  -0.00168   0.77224
   D86       -2.16246  -0.00115   0.00032   0.00000   0.00032  -2.16214
   D87       -2.19890   0.00011  -0.00081   0.00000  -0.00081  -2.19970
   D88        0.88780  -0.00378  -0.00031   0.00000  -0.00031   0.88748
   D89        2.48646   0.01154   0.00003   0.00000   0.00003   2.48649
   D90        3.14047  -0.00068   0.00004   0.00000   0.00004   3.14051
   D91        0.01728   0.00031  -0.00013   0.00000  -0.00013   0.01715
         Item               Value     Threshold  Converged?
 Maximum Force            0.305951     0.000450     NO 
 RMS     Force            0.028572     0.000300     NO 
 Maximum Displacement     0.011566     0.001800     NO 
 RMS     Displacement     0.002382     0.001200     NO 
 Predicted change in Energy=-3.635459D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:24:08 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.371626    5.285205    0.114064
      2          6           0       -9.222091    4.329040   -0.201246
      3          1           0      -11.329727    4.763571   -0.019699
      4          1           0      -10.353082    6.146342   -0.570814
      5          1           0      -10.316825    5.643410    1.153394
      6          6           0       -7.833616    4.970691   -0.083305
      7          8           0       -6.833965    4.311200   -0.333179
      8          8           0       -7.651884    6.231730    0.263249
      9          1           0       -8.397514    6.807110    0.460530
     10          7           0       -9.300330    3.157712    0.682904
     11          1           0       -9.351370    3.986400   -1.235980
     12          1           0       -9.054137    3.426199    1.645035
     13          1           0       -8.717865    2.334084    0.371788
     14          1           0       -3.952820   -0.857496    0.230488
     15          1           0       -6.414990   -0.484239    0.405590
     16          6           0       -3.868907    0.188570   -0.097723
     17          7           0       -6.280571    0.508980    0.182950
     18          1           0       -3.653292    0.816645    0.779059
     19          8           0       -5.883041    2.881961   -0.775694
     20          6           0       -5.177899    0.627700   -0.759018
     21          1           0       -3.025039    0.254818   -0.799405
     22          1           0       -7.145249    0.809357   -0.272580
     23          6           0       -5.106855    2.046892   -1.214757
     24          8           0       -4.202941    2.458053   -2.082065
     25          1           0       -5.360711   -0.015842   -1.639118
     26          1           0       -3.576153    1.823575   -2.445658
     27         29           0       -7.449088    2.652111   -0.188488
     28         17           0       -8.010031    2.148973   -1.787613
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528104   0.000000
     3  H    1.099069   2.159607   0.000000
     4  H    1.100435   2.172166   1.780342   0.000000
     5  H    1.100691   2.181985   1.782199   1.796426   0.000000
     6  C    2.565028   1.534109   3.502819   2.822681   2.854523
     7  O    3.696452   2.391834   4.529325   3.975977   4.014348
     8  O    2.883603   2.510286   3.970149   2.828325   2.870608
     9  H    2.516615   2.694198   3.606181   2.307494   2.349044
    10  N    2.448975   1.469643   2.681583   3.407638   2.726411
    11  H    2.133175   1.097628   2.448925   2.472088   3.063804
    12  H    2.745096   2.062059   3.120611   3.741179   2.598484
    13  H    3.392707   2.135992   3.588522   4.253909   3.757555
    14  H    8.885235   7.406199   9.277810   9.521511   9.144074
    15  H    7.001888   5.604973   7.202431   7.773450   7.302849
    16  C    8.264738   6.768367   8.752174   8.818354   8.537928
    17  N    6.289181   4.836632   6.605799   6.995237   6.602687
    18  H    8.096064   6.656534   8.668558   8.666891   8.236532
    19  O    5.168621   3.684194   5.811917   5.538901   5.568251
    20  C    7.030606   5.510582   7.449631   7.567915   7.431233
    21  H    8.950506   7.440466   9.481806   9.405451   9.274723
    22  H    5.531023   4.087363   5.762779   6.233983   5.954861
    23  C    6.322202   4.813582   6.894392   6.689024   6.759206
    24  O    7.132211   5.677142   7.769160   7.328818   7.615396
    25  H    7.502267   5.987965   7.816294   8.002346   8.024233
    26  H    8.044471   6.572013   8.639836   8.253976   8.542890
    27  Cu   3.945371   2.440450   4.421099   4.559496   4.355736
    28  Cl   4.362277   2.956069   4.580614   4.790558   5.116827
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223383   0.000000
     8  O    1.320359   2.170980   0.000000
     9  H    1.996541   3.050283   0.962262   0.000000
    10  N    2.454632   2.906185   3.513271   3.765983   0.000000
    11  H    2.145009   2.694043   3.190211   3.427009   2.090799
    12  H    2.619597   3.102535   3.427340   3.642083   1.028783
    13  H    2.817925   2.820469   4.042245   4.485361   1.055662
    14  H    7.009052   5.944253   7.996329   8.863093   6.702421
    15  H    5.657541   4.870067   6.830403   7.556268   4.654664
    16  C    6.211908   5.083610   7.138697   8.038968   6.239033
    17  N    4.731775   3.876791   5.885305   6.650183   4.047799
    18  H    5.956079   4.854448   6.751144   7.648188   6.113827
    19  O    2.940567   1.772794   3.927997   4.822616   3.725777
    20  C    5.135269   4.061042   6.210538   7.073777   5.047230
    21  H    6.773084   5.583862   7.632850   8.566415   7.071302
    22  H    4.222129   3.516173   5.472287   6.170791   3.327476
    23  C    4.154998   2.981137   5.116106   6.024508   4.735004
    24  O    4.846668   3.662655   5.624619   6.555420   5.841057
    25  H    5.779387   4.753866   6.921028   7.757794   5.566312
    26  H    5.797503   4.611310   6.586470   7.518449   6.658380
    27  Cu   2.352603   1.775356   3.613706   4.311004   2.107618
    28  Cl   3.301194   2.858974   4.582926   5.186766   2.964099
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.949986   0.000000
    13  H    2.390898   1.710834   0.000000
    14  H    7.399878   6.809877   5.736881   0.000000
    15  H    5.594970   4.877791   3.639687   2.496450   0.000000
    16  C    6.765836   6.356575   5.323163   1.099554   2.681144
    17  N    4.851352   4.282584   3.050748   2.699619   1.026704
    18  H    6.824648   6.060430   5.302678   1.787008   3.075509
    19  O    3.668917   4.026410   3.106946   4.326858   3.606897
    20  C    5.378309   5.351288   4.089233   2.164660   2.030545
    21  H    7.357837   7.237608   6.172788   1.777273   3.672872
    22  H    3.986065   3.764168   2.283227   3.636355   1.632967
    23  C    4.666695   5.065761   3.954617   3.443255   3.277707
    24  O    5.436729   6.193761   5.140165   4.050102   4.442822
    25  H    5.666199   6.022848   4.564688   2.487161   2.347707
    26  H    6.284446   7.022142   5.885221   3.806807   4.638385
    27  Cu   2.548773   2.556795   1.422971   4.971596   3.355440
    28  Cl   2.340861   3.808483   2.279980   5.438065   3.779960
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.448992   0.000000
    18  H    1.099870   2.711567   0.000000
    19  O    3.430851   2.589994   3.413879   0.000000
    20  C    1.530885   1.455089   2.173893   2.362032   0.000000
    21  H    1.099482   3.410001   1.789385   3.882089   2.185287
    22  H    3.339216   1.022449   3.646884   2.478303   2.034720
    23  C    2.496726   2.386706   2.757110   1.221712   1.492263
    24  O    3.033108   3.639467   3.344004   2.170031   2.459915
    25  H    2.154800   2.107489   3.075044   3.068484   1.105505
    26  H    2.876064   3.993947   3.379150   3.038205   2.615428
    27  Cu   4.346834   2.469090   4.325870   1.688238   3.095487
    28  Cl   4.883422   3.092527   5.229156   2.466848   3.375388
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.190607   0.000000
    23  C    2.778130   2.564028   0.000000
    24  O    2.808365   3.827481   1.318460   0.000000
    25  H    2.496746   2.394359   2.121178   2.767090   0.000000
    26  H    2.339845   4.299925   1.976876   0.963133   2.686747
    27  Cu   5.068771   1.869527   2.627846   3.763078   3.685596
    28  Cl   5.423516   2.199487   2.960915   3.830948   3.424524
                   26         27         28
    26  H    0.000000
    27  Cu   4.558609   0.000000
    28  Cl   4.494239   1.767769   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.14D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.096521   -0.396899    0.081756
      2          6           0        2.572005   -0.322790    0.155646
      3          1           0        4.430921   -1.395056    0.397687
      4          1           0        4.549750    0.344642    0.756780
      5          1           0        4.453513   -0.223152   -0.944835
      6          6           0        1.999873    1.047751   -0.228763
      7          8           0        0.792063    1.237770   -0.186888
      8          8           0        2.757240    2.065890   -0.593641
      9          1           0        3.715228    1.985208   -0.634853
     10          7           0        1.987052   -1.360092   -0.705566
     11          1           0        2.280562   -0.534044    1.192575
     12          1           0        2.132564   -1.118970   -1.695050
     13          1           0        0.966217   -1.557222   -0.522650
     14          1           0       -4.662050   -0.818470   -1.352507
     15          1           0       -2.585320   -2.166956   -1.034640
     16          6           0       -4.079224    0.059425   -1.038447
     17          7           0       -2.058369   -1.308826   -0.834493
     18          1           0       -3.685661    0.560141   -1.935166
     19          8           0       -0.920681    0.844515    0.046900
     20          6           0       -2.930944   -0.383279   -0.127911
     21          1           0       -4.760396    0.746942   -0.516735
     22          1           0       -1.295879   -1.591224   -0.214605
     23          6           0       -2.110504    0.781149    0.316876
     24          8           0       -2.632000    1.786415    0.992019
     25          1           0       -3.359294   -0.873753    0.765449
     26          1           0       -3.567730    1.766180    1.219230
     27         29           0        0.162890   -0.422002   -0.221340
     28         17           0       -0.005668   -0.964272    1.452738
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1392306      0.3662134      0.3300979
 Leave Link  202 at Mon Jul 26 19:24:08 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1712.3698424699 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2035
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.17D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     114
 GePol: Fraction of low-weight points (<1% of avg)   =       5.60%
 GePol: Cavity surface area                          =    271.878 Ang**2
 GePol: Cavity volume                                =    285.544 Ang**3
 Leave Link  301 at Mon Jul 26 19:24:08 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.15D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.63D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:24:09 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:24:09 2021, MaxMem=  4294967296 cpu:         2.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000437   -0.000028    0.000141 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000730    0.000047   -0.000237 Ang=  -0.09 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.74D-01
 Max alpha theta=  0.103 degrees.
 Max  beta theta=  0.126 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 Leave Link  401 at Mon Jul 26 19:24:11 2021, MaxMem=  4294967296 cpu:        29.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12423675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2018.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.96D-15 for   1989    213.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   2018.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.95D-14 for   1319    292.
 E= -2747.17422935315    
 DIIS: error= 1.46D-06 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17422935315     IErMin= 1 ErrMin= 1.46D-06
 ErrMax= 1.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-09 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   219.369 Goal=   None    Shift=    0.000
 Gap=   215.097 Goal=   None    Shift=    0.000
 RMSDP=4.05D-07 MaxDP=6.09D-05              OVMax= 1.33D-06

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.61D-07    CP:  1.00D+00
 E= -2747.17422935312     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 3.07D-08 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.17422935315     IErMin= 2 ErrMin= 3.07D-08
 ErrMax= 3.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-12 BMatP= 1.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.315D-02 0.997D+00
 Coeff:      0.315D-02 0.997D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=1.38D-06 DE= 2.91D-11 OVMax= 4.01D-07

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.41D-08    CP:  1.00D+00  1.03D+00
 E= -2747.17422935326     Delta-E=       -0.000000000138 Rises=F Damp=F
 DIIS: error= 4.06D-08 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17422935326     IErMin= 2 ErrMin= 3.07D-08
 ErrMax= 4.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-12 BMatP= 7.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.223D-02 0.517D+00 0.485D+00
 Coeff:     -0.223D-02 0.517D+00 0.485D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.89D-08 MaxDP=2.62D-06 DE=-1.38D-10 OVMax= 2.42D-07

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.86D-09    CP:  1.00D+00  1.06D+00  6.31D-01
 E= -2747.17422935321     Delta-E=        0.000000000046 Rises=F Damp=F
 DIIS: error= 1.40D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 3 EnMin= -2747.17422935326     IErMin= 4 ErrMin= 1.40D-08
 ErrMax= 1.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-13 BMatP= 7.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.133D-02 0.182D+00 0.240D+00 0.579D+00
 Coeff:     -0.133D-02 0.182D+00 0.240D+00 0.579D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.44D-09 MaxDP=3.41D-07 DE= 4.64D-11 OVMax= 1.54D-07

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17422935     A.U. after    4 cycles
            NFock=  4  Conv=0.44D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741400679305D+03 PE=-9.931784816037D+03 EE= 2.730840064909D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:24:51 2021, MaxMem=  4294967296 cpu:       627.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76505902D+02


 **** Warning!!: The largest beta MO coefficient is  0.76371392D+02

 Leave Link  801 at Mon Jul 26 19:24:51 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:24:52 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:24:52 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     197
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:29:29 2021, MaxMem=  4294967296 cpu:      4412.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.36D+02 1.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.25D+00 4.60D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.27D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.01D-03 9.13D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.50D-05 9.14D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.57D-07 5.54D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.34D-09 4.09D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.11D-11 4.71D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.66D-13 3.81D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 6.13D-15 4.54D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 2.56D-16 1.23D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.90 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 19:48:00 2021, MaxMem=  4294967296 cpu:     17770.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     197
 Leave Link  701 at Mon Jul 26 19:48:08 2021, MaxMem=  4294967296 cpu:       127.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 19:48:08 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 19:51:49 2021, MaxMem=  4294967296 cpu:      3545.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.83972875D-02-4.11808645D-01-1.26366514D+00
 Polarizability= 1.97828432D+02-1.62043222D+00 1.48338121D+02
                -8.13255201D+00-5.64093878D-01 1.39533821D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002580212    0.002895974    0.004089070
      2        6          -0.025677230    0.021694489    0.003219676
      3        1           0.009795461    0.004496941    0.001025511
      4        1          -0.000838563   -0.007623910    0.006067224
      5        1          -0.002180729   -0.002143121   -0.008668326
      6        6          -0.004530645    0.052410237   -0.001283160
      7        8          -0.073403245    0.199594225    0.059112855
      8        8           0.002329795   -0.009035735   -0.004218539
      9        1          -0.004897821   -0.010564596   -0.003256079
     10        7           0.014175642    0.005546015    0.011548570
     11        1           0.004161074    0.006342424    0.011195955
     12        1          -0.005606834   -0.010698531   -0.011334999
     13        1          -0.091110610   -0.009563362    0.037937787
     14        1          -0.000010751    0.009828398   -0.003477691
     15        1           0.001586689    0.016499863    0.001107129
     16        6           0.008290087   -0.000211049    0.003116531
     17        7          -0.007342650   -0.015251631    0.003016578
     18        1          -0.001726929   -0.005805463   -0.007525199
     19        8           0.197562094   -0.102216845   -0.070693959
     20        6           0.000610140   -0.020135314   -0.005428256
     21        1          -0.006959332   -0.001593603    0.006799938
     22        1           0.014687794   -0.032985199    0.002098787
     23        6           0.025523767   -0.010276024   -0.011477742
     24        8          -0.011925307    0.002950852    0.009844194
     25        1           0.004967305    0.008879854    0.003036129
     26        1          -0.006565680   -0.004467138    0.007011939
     27       29           0.075339255    0.015862063    0.221454961
     28       17          -0.113672564   -0.104429814   -0.264318885
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.264318885 RMS     0.056805478
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 19:51:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.304895237 RMS     0.028496853
 Search for a local minimum.
 Step number   9 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28497D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.66925.
 Iteration  1 RMS(Cart)=  0.00090233 RMS(Int)=  0.00005538
 Iteration  2 RMS(Cart)=  0.00004458 RMS(Int)=  0.00000131
 Iteration  3 RMS(Cart)=  0.00000420 RMS(Int)=  0.00000003
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 ITry= 1 IFail=0 DXMaxC= 4.62D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88770  -0.00412  -0.00007   0.00000  -0.00007   2.88763
    R2        2.07694  -0.01081   0.00003   0.00000   0.00003   2.07697
    R3        2.07952  -0.00976  -0.00014   0.00000  -0.00014   2.07938
    R4        2.08001  -0.00898   0.00001   0.00000   0.00001   2.08002
    R5        2.89905   0.00523   0.00069   0.00000   0.00069   2.89973
    R6        2.77722   0.01201  -0.00018   0.00000  -0.00018   2.77704
    R7        2.07422  -0.01303  -0.00005   0.00000  -0.00005   2.07417
    R8        2.31186  -0.00812  -0.00047   0.00000  -0.00047   2.31139
    R9        2.49512  -0.02103   0.00011   0.00000   0.00011   2.49522
   R10        4.44577   0.05035  -0.00010   0.00000  -0.00010   4.44568
   R11        3.35010   0.15468   0.00011   0.00000   0.00011   3.35021
   R12        3.35494   0.06394   0.00024   0.00000   0.00024   3.35518
   R13        1.81841  -0.00319  -0.00023   0.00000  -0.00023   1.81818
   R14        1.94412  -0.01473  -0.00013   0.00000  -0.00013   1.94398
   R15        1.99491  -0.01023  -0.00018   0.00000  -0.00018   1.99474
   R16        3.98282   0.03281  -0.00040   0.00000  -0.00040   3.98242
   R17        2.68903   0.07427   0.00004   0.00000   0.00004   2.68907
   R18        2.07786  -0.01038  -0.00010   0.00000  -0.00010   2.07775
   R19        1.94019  -0.01593  -0.00004   0.00000  -0.00004   1.94015
   R20        2.07845  -0.00966   0.00012   0.00000   0.00012   2.07858
   R21        2.89295  -0.00148  -0.00014   0.00000  -0.00014   2.89281
   R22        2.07772  -0.00978  -0.00020   0.00000  -0.00020   2.07752
   R23        2.74972   0.01451  -0.00061   0.00000  -0.00061   2.74911
   R24        1.93215   0.00676  -0.00031   0.00000  -0.00031   1.93184
   R25        2.30870   0.01083  -0.00014   0.00000  -0.00014   2.30856
   R26        3.19031   0.10527   0.00059   0.00000   0.00059   3.19090
   R27        2.81997   0.00909  -0.00020   0.00000  -0.00020   2.81977
   R28        2.08910  -0.00840  -0.00007   0.00000  -0.00007   2.08903
   R29        3.53289   0.03567  -0.00032   0.00000  -0.00032   3.53258
   R30        2.49153  -0.02424  -0.00004   0.00000  -0.00004   2.49149
   R31        1.82006  -0.00397   0.00002   0.00000   0.00002   1.82008
   R32        3.34060   0.30490   0.00056   0.00000   0.00056   3.34116
    A1        1.91101  -0.00191  -0.00016   0.00000  -0.00016   1.91085
    A2        1.92682   0.00054   0.00003   0.00000   0.00003   1.92686
    A3        1.94015   0.00298   0.00010   0.00000   0.00010   1.94026
    A4        1.88636   0.00005  -0.00009   0.00000  -0.00009   1.88627
    A5        1.88891  -0.00061   0.00013   0.00000   0.00013   1.88905
    A6        1.90940  -0.00116  -0.00002   0.00000  -0.00002   1.90937
    A7        1.98589  -0.00274   0.00017   0.00000   0.00017   1.98606
    A8        1.91190   0.00222  -0.00032   0.00000  -0.00032   1.91158
    A9        1.87679   0.00147   0.00017   0.00000   0.00017   1.87696
   A10        1.91271   0.00171   0.00002   0.00000   0.00002   1.91273
   A11        1.88561  -0.00007  -0.00016   0.00000  -0.00016   1.88545
   A12        1.88816  -0.00271   0.00013   0.00000   0.00013   1.88829
   A13        2.09252   0.01347  -0.00002   0.00000  -0.00002   2.09251
   A14        2.14625  -0.00601   0.00035   0.00000   0.00035   2.14660
   A15        1.29978   0.00366  -0.00016   0.00000  -0.00016   1.29962
   A16        2.04429  -0.00744  -0.00033   0.00000  -0.00033   2.04396
   A17        2.76657   0.00254  -0.00024   0.00000  -0.00024   2.76633
   A18        2.74892   0.00018   0.00014   0.00000   0.00014   2.74906
   A19        2.11559  -0.02117   0.00110   0.00000   0.00110   2.11669
   A20        1.91973  -0.00375  -0.00005   0.00000  -0.00005   1.91968
   A21        1.99891   0.02896  -0.00001   0.00000  -0.00001   1.99891
   A22        1.46631   0.00815   0.00006   0.00000   0.00006   1.46637
   A23        1.92537  -0.00471   0.00020   0.00000   0.00020   1.92557
   A24        1.81221  -0.00174  -0.00021   0.00000  -0.00021   1.81200
   A25        1.89682   0.00030   0.00002   0.00000   0.00002   1.89683
   A26        1.91408  -0.00185  -0.00003   0.00000  -0.00003   1.91405
   A27        1.88220  -0.00027   0.00003   0.00000   0.00003   1.88223
   A28        1.92642   0.00053  -0.00009   0.00000  -0.00009   1.92633
   A29        1.90062  -0.00054  -0.00003   0.00000  -0.00003   1.90059
   A30        1.94261   0.00178   0.00011   0.00000   0.00011   1.94272
   A31        1.89497  -0.00250  -0.00019   0.00000  -0.00019   1.89478
   A32        1.84428  -0.00348  -0.00023   0.00000  -0.00023   1.84406
   A33        1.90549   0.01014   0.00059   0.00000   0.00059   1.90608
   A34        2.24118  -0.00019   0.00080   0.00000   0.00080   2.24198
   A35        1.92295  -0.00037  -0.00035   0.00000  -0.00035   1.92260
   A36        1.94337  -0.00344  -0.00031   0.00000  -0.00031   1.94307
   A37        1.89474   0.00138   0.00065   0.00000   0.00065   1.89540
   A38        1.88744   0.00531   0.00044   0.00000   0.00044   1.88788
   A39        1.92044  -0.00048  -0.00033   0.00000  -0.00033   1.92011
   A40        1.89480  -0.00245  -0.00012   0.00000  -0.00012   1.89467
   A41        1.98994   0.00759  -0.00037   0.00000  -0.00037   1.98957
   A42        2.10604  -0.00154  -0.00108   0.00000  -0.00108   2.10496
   A43        2.04746   0.00169   0.00116   0.00000   0.00116   2.04863
   A44        2.12953  -0.00016  -0.00008   0.00000  -0.00008   2.12945
   A45        2.08181  -0.01787  -0.00007   0.00000  -0.00007   2.08174
   A46        1.16094  -0.00853   0.00020   0.00000   0.00020   1.16115
   A47        1.62775  -0.01000   0.00025   0.00000   0.00025   1.62800
   A48        1.60379   0.01586  -0.00021   0.00000  -0.00021   1.60358
   A49        3.14062   0.00410   0.00065   0.00000   0.00065   3.14127
   A50        1.84323   0.00613   0.00018   0.00000   0.00018   1.84342
   A51        1.68489  -0.01766   0.00009   0.00000   0.00009   1.68498
   A52        2.15302  -0.01941   0.00016   0.00000   0.00016   2.15318
   A53        2.60833   0.00528  -0.00046   0.00000  -0.00046   2.60787
   A54        1.87779   0.01463   0.00015   0.00000   0.00015   1.87794
   A55        2.75429   0.00685  -0.00003   0.00000  -0.00003   2.75425
   A56        1.97992   0.01158   0.00029   0.00000   0.00029   1.98021
   A57        1.73510  -0.00733   0.00009   0.00000   0.00009   1.73519
   A58        1.51309   0.01316   0.00026   0.00000   0.00026   1.51335
   A59        1.58043  -0.00756  -0.00024   0.00000  -0.00024   1.58019
   A60        1.53859  -0.01915  -0.00031   0.00000  -0.00031   1.53827
   A61        1.58926   0.00933   0.00006   0.00000   0.00006   1.58931
   A62        1.29776  -0.00361   0.00022   0.00000   0.00022   1.29798
   A63        3.32355  -0.02544   0.00074   0.00000   0.00074   3.32429
   A64        3.23154   0.00586   0.00003   0.00000   0.00003   3.23157
   A65        3.07680  -0.00005   0.00047   0.00000   0.00047   3.07727
   A66        3.08724  -0.00411   0.00016   0.00000   0.00016   3.08740
    D1        3.11327  -0.00113  -0.00006   0.00000  -0.00006   3.11321
    D2       -1.02245   0.00082  -0.00015   0.00000  -0.00015  -1.02260
    D3        1.02569  -0.00038  -0.00008   0.00000  -0.00008   1.02562
    D4        1.03853  -0.00034   0.00013   0.00000   0.00013   1.03866
    D5       -3.09719   0.00162   0.00004   0.00000   0.00004  -3.09715
    D6       -1.04905   0.00042   0.00011   0.00000   0.00011  -1.04893
    D7       -1.08379  -0.00125   0.00007   0.00000   0.00007  -1.08372
    D8        1.06368   0.00071  -0.00002   0.00000  -0.00002   1.06366
    D9        3.11182  -0.00049   0.00005   0.00000   0.00005   3.11187
   D10       -3.12032  -0.00485  -0.00054   0.00000  -0.00054  -3.12086
   D11        0.00376  -0.00374  -0.00022   0.00000  -0.00022   0.00354
   D12        2.90354  -0.00198  -0.00041   0.00000  -0.00041   2.90313
   D13        1.01583  -0.00709  -0.00026   0.00000  -0.00026   1.01557
   D14       -2.14327  -0.00598   0.00006   0.00000   0.00006  -2.14321
   D15        0.75651  -0.00422  -0.00013   0.00000  -0.00013   0.75638
   D16       -1.03775  -0.00475  -0.00033   0.00000  -0.00033  -1.03809
   D17        2.08633  -0.00364  -0.00001   0.00000  -0.00001   2.08631
   D18       -1.29707  -0.00188  -0.00021   0.00000  -0.00021  -1.29728
   D19       -1.23644   0.00321  -0.00008   0.00000  -0.00008  -1.23652
   D20        2.86685  -0.00952  -0.00030   0.00000  -0.00030   2.86655
   D21       -3.02664   0.00211   0.00012   0.00000   0.00012  -3.02652
   D22        0.95377   0.00245  -0.00007   0.00000  -0.00007   0.95369
   D23       -1.22614  -0.01028  -0.00029   0.00000  -0.00029  -1.22642
   D24       -0.83643   0.00135   0.00013   0.00000   0.00013  -0.83630
   D25        3.00575   0.00176  -0.00018   0.00000  -0.00018   3.00557
   D26        0.82585  -0.01097  -0.00040   0.00000  -0.00040   0.82546
   D27        1.21556   0.00066   0.00002   0.00000   0.00002   1.21558
   D28       -0.04878   0.01202   0.00031   0.00000   0.00031  -0.04847
   D29        3.10932   0.01097   0.00001   0.00000   0.00001   3.10932
   D30        0.00213  -0.00076  -0.00013   0.00000  -0.00013   0.00200
   D31        3.12667   0.00051   0.00018   0.00000   0.00018   3.12685
   D32       -2.45808  -0.00051  -0.00002   0.00000  -0.00002  -2.45809
   D33       -0.51396   0.00298   0.00011   0.00000   0.00011  -0.51385
   D34       -0.47608   0.00035   0.00035   0.00000   0.00035  -0.47573
   D35        2.71986   0.00446   0.00019   0.00000   0.00019   2.72005
   D36        0.21486   0.00092  -0.00005   0.00000  -0.00005   0.21481
   D37        1.12066  -0.00993   0.00019   0.00000   0.00019   1.12085
   D38        2.04713   0.00088   0.00014   0.00000   0.00014   2.04727
   D39        2.08501  -0.00175   0.00038   0.00000   0.00038   2.08539
   D40       -1.00223   0.00236   0.00022   0.00000   0.00022  -1.00201
   D41        2.77595  -0.00118  -0.00002   0.00000  -0.00002   2.77594
   D42       -2.60143  -0.01203   0.00022   0.00000   0.00022  -2.60122
   D43       -0.92721   0.01535  -0.00070   0.00000  -0.00070  -0.92791
   D44        2.23640   0.00992  -0.00032   0.00000  -0.00032   2.23609
   D45        0.52034  -0.00438   0.00003   0.00000   0.00003   0.52037
   D46        0.62651  -0.00352   0.00004   0.00000   0.00004   0.62655
   D47        0.76654   0.00373   0.00022   0.00000   0.00022   0.76676
   D48       -2.62054  -0.00735  -0.00045   0.00000  -0.00045  -2.62099
   D49       -1.27776  -0.01347  -0.00015   0.00000  -0.00015  -1.27791
   D50       -1.38486  -0.00239   0.00006   0.00000   0.00006  -1.38481
   D51       -1.27870  -0.00153   0.00007   0.00000   0.00007  -1.27863
   D52       -1.13867   0.00572   0.00025   0.00000   0.00025  -1.13842
   D53        1.75744  -0.00536  -0.00042   0.00000  -0.00042   1.75702
   D54        3.10022  -0.01149  -0.00012   0.00000  -0.00012   3.10010
   D55        1.04348  -0.00148  -0.00028   0.00000  -0.00028   1.04320
   D56        3.13763   0.00270  -0.00015   0.00000  -0.00015   3.13747
   D57       -1.06061  -0.00153  -0.00007   0.00000  -0.00007  -1.06068
   D58       -1.04582  -0.00102  -0.00022   0.00000  -0.00022  -1.04604
   D59        1.04833   0.00316  -0.00010   0.00000  -0.00010   1.04823
   D60        3.13328  -0.00107  -0.00002   0.00000  -0.00002   3.13326
   D61        3.12478  -0.00190  -0.00019   0.00000  -0.00019   3.12459
   D62       -1.06425   0.00229  -0.00007   0.00000  -0.00007  -1.06432
   D63        1.02070  -0.00195   0.00001   0.00000   0.00001   1.02071
   D64       -1.14305   0.00100  -0.00030   0.00000  -0.00030  -1.14335
   D65        3.01249   0.00208   0.00001   0.00000   0.00001   3.01250
   D66        0.94552   0.00217   0.00009   0.00000   0.00009   0.94560
   D67        3.13751   0.00108  -0.00024   0.00000  -0.00024   3.13726
   D68        1.00986   0.00216   0.00007   0.00000   0.00007   1.00993
   D69       -1.05711   0.00225   0.00014   0.00000   0.00014  -1.05697
   D70        2.74900  -0.00817   0.00000   0.00000   0.00000   2.74901
   D71       -1.49907  -0.00798  -0.00005   0.00000  -0.00005  -1.49912
   D72       -0.48345  -0.00051  -0.00002   0.00000  -0.00002  -0.48347
   D73        2.67612   0.00043  -0.00010   0.00000  -0.00010   2.67602
   D74       -2.98077  -0.00100  -0.00043   0.00000  -0.00043  -2.98120
   D75        3.07685  -0.00768  -0.00062   0.00000  -0.00062   3.07623
   D76        0.16024   0.00144  -0.00004   0.00000  -0.00004   0.16020
   D77       -1.13670   0.00595  -0.00025   0.00000  -0.00025  -1.13695
   D78       -2.09127   0.00278   0.00056   0.00000   0.00056  -2.09071
   D79        1.03148   0.00181   0.00065   0.00000   0.00065   1.03214
   D80        0.02376   0.00367   0.00023   0.00000   0.00023   0.02399
   D81       -3.13667   0.00270   0.00032   0.00000   0.00032  -3.13635
   D82        2.10700   0.00473   0.00002   0.00000   0.00002   2.10702
   D83       -1.05343   0.00377   0.00011   0.00000   0.00011  -1.05332
   D84       -2.89069  -0.00025   0.00010   0.00000   0.00010  -2.89058
   D85        0.77224  -0.01105  -0.00067   0.00000  -0.00067   0.77158
   D86       -2.16214  -0.00114   0.00013   0.00000   0.00013  -2.16201
   D87       -2.19970   0.00016  -0.00032   0.00000  -0.00032  -2.20003
   D88        0.88748  -0.00372  -0.00013   0.00000  -0.00013   0.88736
   D89        2.48649   0.01150   0.00001   0.00000   0.00001   2.48650
   D90        3.14051  -0.00067   0.00002   0.00000   0.00002   3.14052
   D91        0.01715   0.00029  -0.00005   0.00000  -0.00005   0.01710
         Item               Value     Threshold  Converged?
 Maximum Force            0.304895     0.000450     NO 
 RMS     Force            0.028497     0.000300     NO 
 Maximum Displacement     0.004625     0.001800     NO 
 RMS     Displacement     0.000951     0.001200     YES
 Predicted change in Energy=-1.196282D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 19:51:50 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.371552    5.284920    0.114934
      2          6           0       -9.222222    4.328876   -0.201303
      3          1           0      -11.329663    4.763277   -0.018841
      4          1           0      -10.353329    6.146300   -0.569528
      5          1           0      -10.316387    5.642701    1.154397
      6          6           0       -7.833225    4.970311   -0.083598
      7          8           0       -6.834015    4.310682   -0.333643
      8          8           0       -7.650610    6.231197    0.263268
      9          1           0       -8.395067    6.807702    0.461109
     10          7           0       -9.300495    3.157411    0.682502
     11          1           0       -9.351767    3.986671   -1.236118
     12          1           0       -9.053890    3.425594    1.644536
     13          1           0       -8.718601    2.333695    0.370869
     14          1           0       -3.953299   -0.855945    0.232308
     15          1           0       -6.414844   -0.483889    0.404869
     16          6           0       -3.869393    0.189823   -0.096671
     17          7           0       -6.280764    0.509331    0.182115
     18          1           0       -3.654650    0.818722    0.779816
     19          8           0       -5.883351    2.881331   -0.776592
     20          6           0       -5.177970    0.628061   -0.759208
     21          1           0       -3.025039    0.255745   -0.797637
     22          1           0       -7.145509    0.809111   -0.273310
     23          6           0       -5.106615    2.046892   -1.215678
     24          8           0       -4.202427    2.457328   -2.083009
     25          1           0       -5.360570   -0.015815   -1.639061
     26          1           0       -3.575685    1.822450   -2.446010
     27         29           0       -7.449694    2.651638   -0.189217
     28         17           0       -8.010986    2.148632   -1.788588
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528066   0.000000
     3  H    1.099083   2.159469   0.000000
     4  H    1.100361   2.172101   1.780235   0.000000
     5  H    1.100698   2.182030   1.782303   1.796356   0.000000
     6  C    2.565443   1.534472   3.503161   2.823119   2.854966
     7  O    3.696557   2.391940   4.529327   3.976268   4.014406
     8  O    2.884608   2.510899   3.971121   2.829390   2.871724
     9  H    2.518967   2.695840   3.608584   2.309644   2.351456
    10  N    2.448590   1.469547   2.681084   3.407271   2.726057
    11  H    2.133249   1.097602   2.448868   2.472137   3.063901
    12  H    2.744633   2.061886   3.120155   3.740704   2.598019
    13  H    3.392268   2.135828   3.587812   4.253545   3.757175
    14  H    8.883579   7.404859   9.276286   9.520229   9.141747
    15  H    7.001340   5.604598   7.201926   7.773063   7.301981
    16  C    8.263345   6.767236   8.750896   8.817292   8.535970
    17  N    6.288506   4.836125   6.605136   6.994724   6.601747
    18  H    8.093563   6.654444   8.666210   8.664647   8.233457
    19  O    5.168753   3.684346   5.811904   5.539278   5.568275
    20  C    7.030203   5.510287   7.449261   7.567779   7.430466
    21  H    8.949673   7.439831   9.481095   9.405026   9.273267
    22  H    5.530909   4.087379   5.762580   6.234055   5.954528
    23  C    6.322572   4.814003   6.894744   6.689594   6.759351
    24  O    7.133326   5.678191   7.770180   7.330262   7.616292
    25  H    7.502282   5.987975   7.816323   8.002700   8.023860
    26  H    8.045554   6.572994   8.640821   8.255502   8.543670
    27  Cu   3.945116   2.440313   4.420657   4.559429   4.355420
    28  Cl   4.362564   2.956354   4.580610   4.791035   5.117084
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223133   0.000000
     8  O    1.320416   2.170601   0.000000
     9  H    1.997092   3.050184   0.962141   0.000000
    10  N    2.454872   2.906220   3.513693   3.767418   0.000000
    11  H    2.145185   2.694164   3.190609   3.428420   2.090790
    12  H    2.619660   3.102325   3.427609   3.643241   1.028711
    13  H    2.818186   2.820723   4.042611   4.486597   1.055568
    14  H    7.007060   5.942463   7.993663   8.860764   6.700911
    15  H    5.656739   4.869190   6.829315   7.555907   4.654367
    16  C    6.210089   5.081990   7.136201   8.036739   6.237833
    17  N    4.730864   3.875869   5.884115   6.649630   4.047405
    18  H    5.953290   4.852003   6.747548   7.644672   6.111833
    19  O    2.940423   1.772854   3.927610   4.822552   3.725862
    20  C    5.134391   4.060208   6.209230   7.072966   5.046916
    21  H    6.771679   5.582661   7.630692   8.564449   7.070490
    22  H    4.221911   3.515917   5.471934   6.171212   3.327470
    23  C    4.154803   2.981047   5.115428   6.024188   4.735501
    24  O    4.847208   3.663394   5.624684   6.555648   5.841958
    25  H    5.778836   4.753286   6.920137   7.757530   5.566150
    26  H    5.797988   4.611952   6.586520   7.518677   6.659065
    27  Cu   2.352551   1.775485   3.613634   4.311557   2.107407
    28  Cl   3.301584   2.859473   4.583374   5.188023   2.964246
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.949866   0.000000
    13  H    2.390741   1.710815   0.000000
    14  H    7.399370   6.807495   5.735948   0.000000
    15  H    5.595022   4.877027   3.639674   2.495477   0.000000
    16  C    6.765414   6.354607   5.322555   1.099499   2.680438
    17  N    4.851220   4.281762   3.050734   2.698814   1.026685
    18  H    6.823272   6.057665   5.301507   1.787027   3.075069
    19  O    3.669176   4.026214   3.107284   4.325530   3.605972
    20  C    5.378503   5.350414   4.089294   2.164531   2.030114
    21  H    7.357960   7.235965   6.172514   1.777163   3.672037
    22  H    3.986410   3.763779   2.283405   3.635694   1.632681
    23  C    4.667385   5.065829   3.955481   3.442857   3.277573
    24  O    5.437998   6.194257   5.141268   4.049757   4.442418
    25  H    5.666738   6.022119   4.564689   2.487620   2.346963
    26  H    6.285763   7.022347   5.886064   3.806544   4.637621
    27  Cu   2.548764   2.556385   1.422993   4.970473   3.354904
    28  Cl   2.341218   3.808493   2.279961   5.438413   3.780092
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.448371   0.000000
    18  H    1.099936   2.710986   0.000000
    19  O    3.429655   2.589099   3.412311   0.000000
    20  C    1.530811   1.454765   2.173810   2.361163   0.000000
    21  H    1.099378   3.409394   1.789333   3.881249   2.185225
    22  H    3.338811   1.022283   3.646267   2.477989   2.034721
    23  C    2.496317   2.386743   2.756556   1.221640   1.492159
    24  O    3.032825   3.639363   3.343779   2.170717   2.459746
    25  H    2.155195   2.106945   3.075319   3.067671   1.105469
    26  H    2.875957   3.993591   3.379299   3.038668   2.615183
    27  Cu   4.345993   2.468554   4.324461   1.688549   3.095236
    28  Cl   4.883883   3.092676   5.229056   2.467350   3.376055
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.190395   0.000000
    23  C    2.777756   2.564615   0.000000
    24  O    2.808094   3.827971   1.318437   0.000000
    25  H    2.497288   2.394115   2.120968   2.766735   0.000000
    26  H    2.339852   4.300130   1.976824   0.963143   2.686298
    27  Cu   5.068338   1.869360   2.628566   3.764167   3.685348
    28  Cl   5.424452   2.199872   2.962085   3.832376   3.425186
                   26         27         28
    26  H    0.000000
    27  Cu   4.559453   0.000000
    28  Cl   4.495608   1.768064   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.56D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.096552   -0.396332    0.080553
      2          6           0        2.572105   -0.322440    0.155315
      3          1           0        4.431087   -1.394629    0.395947
      4          1           0        4.550068    0.344813    0.755700
      5          1           0        4.453069   -0.222030   -0.946116
      6          6           0        1.999222    1.048439   -0.228219
      7          8           0        0.791582    1.237870   -0.186076
      8          8           0        2.755753    2.067333   -0.592932
      9          1           0        3.713730    1.988367   -0.634884
     10          7           0        1.987269   -1.359421   -0.706197
     11          1           0        2.281087   -0.534178    1.192236
     12          1           0        2.132302   -1.117649   -1.695520
     13          1           0        0.966731   -1.557194   -0.522858
     14          1           0       -4.660070   -0.817592   -1.355448
     15          1           0       -2.584791   -2.166101   -1.035841
     16          6           0       -4.077720    0.060083   -1.040084
     17          7           0       -2.057763   -1.308209   -0.834978
     18          1           0       -3.683027    0.561464   -1.936015
     19          8           0       -0.921068    0.844003    0.047825
     20          6           0       -2.930528   -0.383204   -0.128587
     21          1           0       -4.759507    0.747173   -0.518830
     22          1           0       -1.295607   -1.591345   -0.215287
     23          6           0       -2.110890    0.781123    0.317590
     24          8           0       -2.633286    1.785555    0.993235
     25          1           0       -3.359208   -0.874406    0.764170
     26          1           0       -3.569171    1.764633    1.219786
     27         29           0        0.163076   -0.422280   -0.221168
     28         17           0       -0.005220   -0.965642    1.452895
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1386676      0.3662550      0.3301335
 Leave Link  202 at Mon Jul 26 19:51:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1712.3272646623 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2035
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     114
 GePol: Fraction of low-weight points (<1% of avg)   =       5.60%
 GePol: Cavity surface area                          =    271.880 Ang**2
 GePol: Cavity volume                                =    285.544 Ang**3
 Leave Link  301 at Mon Jul 26 19:51:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.15D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.63D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 19:51:50 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 19:51:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000145   -0.000009    0.000047 Ang=   0.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000292    0.000019   -0.000095 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.31D-01
 Max alpha theta=  0.038 degrees.
 Max  beta theta=  0.047 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 Leave Link  401 at Mon Jul 26 19:51:52 2021, MaxMem=  4294967296 cpu:        22.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12423675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   2030.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.81D-15 for   1989    213.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2030.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.11D-13 for   1319    292.
 E= -2747.17447342508    
 DIIS: error= 1.95D-07 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17447342508     IErMin= 1 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-11 BMatP= 3.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   219.410 Goal=   None    Shift=    0.000
 Gap=   215.116 Goal=   None    Shift=    0.000
 RMSDP=4.92D-08 MaxDP=7.10D-06              OVMax= 2.77D-07

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.31D-08    CP:  1.00D+00
 E= -2747.17447342506     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.17447342508     IErMin= 2 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 3.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.406D-02 0.996D+00
 Coeff:      0.406D-02 0.996D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.51D-09 MaxDP=3.75D-07 DE= 1.18D-11 OVMax= 2.50D-07

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17447343     A.U. after    2 cycles
            NFock=  2  Conv=0.45D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741401130081D+03 PE=-9.931699673249D+03 EE= 2.730796805080D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 19:52:14 2021, MaxMem=  4294967296 cpu:       341.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76461427D+02


 **** Warning!!: The largest beta MO coefficient is  0.76390571D+02

 Leave Link  801 at Mon Jul 26 19:52:14 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 19:52:15 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 19:52:15 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     197
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 19:56:50 2021, MaxMem=  4294967296 cpu:      4388.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.36D+02 1.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.25D+00 4.61D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.27D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.01D-03 9.14D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.50D-05 9.14D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.56D-07 5.53D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.33D-09 4.08D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.10D-11 4.72D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.65D-13 3.82D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 6.08D-15 4.88D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 2.61D-16 1.19D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.88 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:15:14 2021, MaxMem=  4294967296 cpu:     17655.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     197
 Leave Link  701 at Mon Jul 26 20:15:22 2021, MaxMem=  4294967296 cpu:       129.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:15:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:19:04 2021, MaxMem=  4294967296 cpu:      3551.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.86155887D-02-4.09459513D-01-1.26607543D+00
 Polarizability= 1.97784161D+02-1.61221442D+00 1.48334113D+02
                -8.13379687D+00-5.74234189D-01 1.39534257D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002584012    0.002901608    0.004066796
      2        6          -0.025562963    0.021810603    0.003249250
      3        1           0.009798236    0.004501656    0.001039857
      4        1          -0.000825204   -0.007577676    0.006043228
      5        1          -0.002176095   -0.002149522   -0.008669654
      6        6          -0.004870474    0.052567598   -0.001157593
      7        8          -0.073132468    0.199286460    0.059071668
      8        8           0.002435276   -0.009062728   -0.004249952
      9        1          -0.005066906   -0.010552691   -0.003252020
     10        7           0.014186720    0.005531238    0.011504516
     11        1           0.004152274    0.006329522    0.011181620
     12        1          -0.005606828   -0.010697625   -0.011273676
     13        1          -0.091080035   -0.009605626    0.037931391
     14        1           0.000000986    0.009790481   -0.003467062
     15        1           0.001576380    0.016491127    0.001136881
     16        6           0.008296170   -0.000224275    0.003157141
     17        7          -0.007414086   -0.015307991    0.003226179
     18        1          -0.001732467   -0.005835608   -0.007553212
     19        8           0.197430241   -0.101983246   -0.070869541
     20        6           0.000757174   -0.020182850   -0.005547290
     21        1          -0.006916983   -0.001588884    0.006754516
     22        1           0.014614510   -0.032927349    0.002000170
     23        6           0.025359433   -0.010525792   -0.011339016
     24        8          -0.012013048    0.003087936    0.009881847
     25        1           0.005037047    0.008837755    0.003013025
     26        1          -0.006574298   -0.004453265    0.007019392
     27       29           0.075466414    0.015790341    0.221052536
     28       17          -0.113554993   -0.104251193   -0.263950994
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.263950994 RMS     0.056737108
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 20:19:04 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.304474759 RMS     0.028467284
 Search for a local minimum.
 Step number  10 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28467D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 SLEqS3 Cycle:   841 Max:0.150935E-03 RMS:0.243121E-04 Conv:0.433452E-07
 SLEqS3 Cycle:   841 Max:0.150935E-03 RMS:0.243121E-04 Conv:0.433452E-07
 Iteration  1 RMS(Cart)=  0.00058265 RMS(Int)=  0.00420680
 Iteration  2 RMS(Cart)=  0.00000058 RMS(Int)=  0.00420633
 ITry= 1 IFail=0 DXMaxC= 4.20D-03 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88763  -0.00410   0.00000  -0.00067  -0.00007   2.88756
    R2        2.07697  -0.01081   0.00000  -0.00178  -0.00018   2.07679
    R3        2.07938  -0.00970   0.00000  -0.00159  -0.00016   2.07922
    R4        2.08002  -0.00899   0.00000  -0.00148  -0.00015   2.07987
    R5        2.89973   0.00507   0.00000   0.00083   0.00008   2.89981
    R6        2.77704   0.01208   0.00000   0.00198   0.00020   2.77724
    R7        2.07417  -0.01301   0.00000  -0.00214  -0.00022   2.07395
    R8        2.31139  -0.00788   0.00000  -0.00129  -0.00013   2.31125
    R9        2.49522  -0.02106   0.00000  -0.00346  -0.00035   2.49488
   R10        4.44568   0.05044   0.00000   0.00828   0.00083   4.44651
   R11        3.35021   0.15456   0.00000   0.02538   0.00254   3.35275
   R12        3.35518   0.06386   0.00000   0.01049   0.00105   3.35623
   R13        1.81818  -0.00308   0.00000  -0.00051  -0.00005   1.81813
   R14        1.94398  -0.01467   0.00000  -0.00241  -0.00024   1.94374
   R15        1.99474  -0.01017   0.00000  -0.00167  -0.00017   1.99457
   R16        3.98242   0.03283   0.00000   0.00539   0.00054   3.98296
   R17        2.68907   0.07426   0.00000   0.01219   0.00122   2.69029
   R18        2.07775  -0.01034   0.00000  -0.00170  -0.00017   2.07758
   R19        1.94015  -0.01591   0.00000  -0.00261  -0.00026   1.93989
   R20        2.07858  -0.00970   0.00000  -0.00159  -0.00016   2.07842
   R21        2.89281  -0.00142   0.00000  -0.00023  -0.00002   2.89279
   R22        2.07752  -0.00971   0.00000  -0.00160  -0.00016   2.07736
   R23        2.74911   0.01468   0.00000   0.00241   0.00025   2.74936
   R24        1.93184   0.00690   0.00000   0.00113   0.00012   1.93196
   R25        2.30856   0.01081   0.00000   0.00178   0.00018   2.30874
   R26        3.19090   0.10512   0.00000   0.01726   0.00173   3.19263
   R27        2.81977   0.00915   0.00000   0.00150   0.00015   2.81992
   R28        2.08903  -0.00837   0.00000  -0.00137  -0.00014   2.08889
   R29        3.53258   0.03576   0.00000   0.00587   0.00059   3.53317
   R30        2.49149  -0.02429   0.00000  -0.00399  -0.00040   2.49109
   R31        1.82008  -0.00399   0.00000  -0.00065  -0.00007   1.82001
   R32        3.34116   0.30447   0.00000   0.05000   0.00501   3.34617
    A1        1.91085  -0.00189   0.00000  -0.00031  -0.00003   1.91082
    A2        1.92686   0.00054   0.00000   0.00009   0.00001   1.92687
    A3        1.94026   0.00296   0.00000   0.00049   0.00005   1.94030
    A4        1.88627   0.00005   0.00000   0.00001   0.00000   1.88627
    A5        1.88905  -0.00061   0.00000  -0.00010  -0.00001   1.88904
    A6        1.90937  -0.00116   0.00000  -0.00019  -0.00002   1.90935
    A7        1.98606  -0.00281   0.00000  -0.00046  -0.00005   1.98601
    A8        1.91158   0.00229   0.00000   0.00038   0.00003   1.91161
    A9        1.87696   0.00147   0.00000   0.00024   0.00003   1.87699
   A10        1.91273   0.00170   0.00000   0.00028   0.00003   1.91276
   A11        1.88545  -0.00004   0.00000  -0.00001   0.00000   1.88544
   A12        1.88829  -0.00274   0.00000  -0.00045  -0.00005   1.88825
   A13        2.09251   0.01346   0.00000   0.00221   0.00022   2.09273
   A14        2.14660  -0.00608   0.00000  -0.00100  -0.00010   2.14650
   A15        1.29962   0.00370   0.00000   0.00061   0.00006   1.29968
   A16        2.04396  -0.00736   0.00000  -0.00121  -0.00012   2.04383
   A17        2.76633   0.00258   0.00000   0.00042   0.00004   2.76637
   A18        2.74906   0.00014   0.00000   0.00002   0.00000   2.74906
   A19        2.11669  -0.02134   0.00000  -0.00350  -0.00035   2.11634
   A20        1.91968  -0.00374   0.00000  -0.00061  -0.00006   1.91961
   A21        1.99891   0.02897   0.00000   0.00476   0.00048   1.99938
   A22        1.46637   0.00817   0.00000   0.00134   0.00013   1.46651
   A23        1.92557  -0.00471   0.00000  -0.00077  -0.00008   1.92549
   A24        1.81200  -0.00174   0.00000  -0.00029  -0.00003   1.81197
   A25        1.89683   0.00030   0.00000   0.00005   0.00000   1.89684
   A26        1.91405  -0.00182   0.00000  -0.00030  -0.00003   1.91402
   A27        1.88223  -0.00028   0.00000  -0.00005  -0.00001   1.88222
   A28        1.92633   0.00052   0.00000   0.00009   0.00001   1.92633
   A29        1.90059  -0.00053   0.00000  -0.00009  -0.00001   1.90058
   A30        1.94272   0.00178   0.00000   0.00029   0.00003   1.94275
   A31        1.89478  -0.00247   0.00000  -0.00041  -0.00004   1.89473
   A32        1.84406  -0.00344   0.00000  -0.00056  -0.00006   1.84400
   A33        1.90608   0.01009   0.00000   0.00166   0.00017   1.90625
   A34        2.24198  -0.00025   0.00000  -0.00004   0.00000   2.24198
   A35        1.92260  -0.00031   0.00000  -0.00005   0.00000   1.92260
   A36        1.94307  -0.00333   0.00000  -0.00055  -0.00006   1.94301
   A37        1.89540   0.00129   0.00000   0.00021   0.00002   1.89542
   A38        1.88788   0.00515   0.00000   0.00085   0.00008   1.88797
   A39        1.92011  -0.00042   0.00000  -0.00007  -0.00001   1.92010
   A40        1.89467  -0.00243   0.00000  -0.00040  -0.00004   1.89463
   A41        1.98957   0.00766   0.00000   0.00126   0.00012   1.98969
   A42        2.10496  -0.00133   0.00000  -0.00022  -0.00003   2.10494
   A43        2.04863   0.00138   0.00000   0.00023   0.00002   2.04865
   A44        2.12945  -0.00006   0.00000  -0.00001   0.00000   2.12945
   A45        2.08174  -0.01787   0.00000  -0.00293  -0.00029   2.08145
   A46        1.16115  -0.00857   0.00000  -0.00141  -0.00014   1.16100
   A47        1.62800  -0.01003   0.00000  -0.00165  -0.00016   1.62783
   A48        1.60358   0.01590   0.00000   0.00261   0.00026   1.60384
   A49        3.14127   0.00403   0.00000   0.00066   0.00007   3.14134
   A50        1.84342   0.00611   0.00000   0.00100   0.00010   1.84352
   A51        1.68498  -0.01766   0.00000  -0.00290  -0.00029   1.68469
   A52        2.15318  -0.01940   0.00000  -0.00319  -0.00032   2.15286
   A53        2.60787   0.00529   0.00000   0.00087   0.00009   2.60796
   A54        1.87794   0.01461   0.00000   0.00240   0.00024   1.87818
   A55        2.75425   0.00686   0.00000   0.00113   0.00011   2.75436
   A56        1.98021   0.01158   0.00000   0.00190   0.00019   1.98040
   A57        1.73519  -0.00731   0.00000  -0.00120  -0.00012   1.73507
   A58        1.51335   0.01314   0.00000   0.00216   0.00022   1.51356
   A59        1.58019  -0.00754   0.00000  -0.00124  -0.00012   1.58007
   A60        1.53827  -0.01914   0.00000  -0.00314  -0.00031   1.53796
   A61        1.58931   0.00930   0.00000   0.00153   0.00015   1.58947
   A62        1.29798  -0.00363   0.00000  -0.00060  -0.00006   1.29792
   A63        3.32429  -0.02548   0.00000  -0.00418  -0.00041   3.32388
   A64        3.23157   0.00587   0.00000   0.00096   0.00009   3.23167
   A65        3.07727  -0.00007   0.00000  -0.00001   0.00000   3.07727
   A66        3.08740  -0.00411   0.00000  -0.00067  -0.00007   3.08733
    D1        3.11321  -0.00113   0.00000  -0.00019  -0.00002   3.11319
    D2       -1.02260   0.00083   0.00000   0.00014   0.00001  -1.02259
    D3        1.02562  -0.00036   0.00000  -0.00006  -0.00001   1.02561
    D4        1.03866  -0.00035   0.00000  -0.00006  -0.00001   1.03865
    D5       -3.09715   0.00161   0.00000   0.00026   0.00003  -3.09712
    D6       -1.04893   0.00041   0.00000   0.00007   0.00001  -1.04893
    D7       -1.08372  -0.00125   0.00000  -0.00021  -0.00002  -1.08374
    D8        1.06366   0.00071   0.00000   0.00012   0.00001   1.06367
    D9        3.11187  -0.00049   0.00000  -0.00008  -0.00001   3.11186
   D10       -3.12086  -0.00483   0.00000  -0.00079  -0.00008  -3.12094
   D11        0.00354  -0.00374   0.00000  -0.00061  -0.00006   0.00348
   D12        2.90313  -0.00194   0.00000  -0.00032  -0.00004   2.90309
   D13        1.01557  -0.00711   0.00000  -0.00117  -0.00012   1.01546
   D14       -2.14321  -0.00602   0.00000  -0.00099  -0.00010  -2.14331
   D15        0.75638  -0.00422   0.00000  -0.00069  -0.00007   0.75631
   D16       -1.03809  -0.00476   0.00000  -0.00078  -0.00008  -1.03817
   D17        2.08631  -0.00367   0.00000  -0.00060  -0.00006   2.08625
   D18       -1.29728  -0.00187   0.00000  -0.00031  -0.00003  -1.29731
   D19       -1.23652   0.00323   0.00000   0.00053   0.00005  -1.23646
   D20        2.86655  -0.00952   0.00000  -0.00156  -0.00016   2.86639
   D21       -3.02652   0.00213   0.00000   0.00035   0.00004  -3.02648
   D22        0.95369   0.00243   0.00000   0.00040   0.00004   0.95373
   D23       -1.22642  -0.01031   0.00000  -0.00169  -0.00017  -1.22659
   D24       -0.83630   0.00133   0.00000   0.00022   0.00002  -0.83628
   D25        3.00557   0.00176   0.00000   0.00029   0.00003   3.00560
   D26        0.82546  -0.01098   0.00000  -0.00180  -0.00018   0.82527
   D27        1.21558   0.00066   0.00000   0.00011   0.00001   1.21559
   D28       -0.04847   0.01203   0.00000   0.00198   0.00020  -0.04827
   D29        3.10932   0.01101   0.00000   0.00181   0.00018   3.10950
   D30        0.00200  -0.00075   0.00000  -0.00012  -0.00001   0.00199
   D31        3.12685   0.00050   0.00000   0.00008   0.00001   3.12686
   D32       -2.45809  -0.00051   0.00000  -0.00008  -0.00001  -2.45810
   D33       -0.51385   0.00297   0.00000   0.00049   0.00005  -0.51380
   D34       -0.47573   0.00034   0.00000   0.00006   0.00001  -0.47572
   D35        2.72005   0.00445   0.00000   0.00073   0.00008   2.72013
   D36        0.21481   0.00093   0.00000   0.00015   0.00001   0.21482
   D37        1.12085  -0.00993   0.00000  -0.00163  -0.00016   1.12069
   D38        2.04727   0.00086   0.00000   0.00014   0.00001   2.04729
   D39        2.08539  -0.00177   0.00000  -0.00029  -0.00003   2.08536
   D40       -1.00201   0.00234   0.00000   0.00038   0.00004  -1.00197
   D41        2.77594  -0.00118   0.00000  -0.00019  -0.00003   2.77591
   D42       -2.60122  -0.01204   0.00000  -0.00198  -0.00020  -2.60142
   D43       -0.92791   0.01536   0.00000   0.00252   0.00025  -0.92766
   D44        2.23609   0.00991   0.00000   0.00163   0.00017   2.23625
   D45        0.52037  -0.00440   0.00000  -0.00072  -0.00007   0.52030
   D46        0.62655  -0.00353   0.00000  -0.00058  -0.00006   0.62649
   D47        0.76676   0.00372   0.00000   0.00061   0.00006   0.76682
   D48       -2.62099  -0.00733   0.00000  -0.00120  -0.00012  -2.62111
   D49       -1.27791  -0.01346   0.00000  -0.00221  -0.00022  -1.27813
   D50       -1.38481  -0.00242   0.00000  -0.00040  -0.00004  -1.38485
   D51       -1.27863  -0.00155   0.00000  -0.00025  -0.00003  -1.27865
   D52       -1.13842   0.00570   0.00000   0.00094   0.00010  -1.13832
   D53        1.75702  -0.00535   0.00000  -0.00088  -0.00009   1.75693
   D54        3.10010  -0.01148   0.00000  -0.00188  -0.00019   3.09991
   D55        1.04320  -0.00143   0.00000  -0.00024  -0.00002   1.04317
   D56        3.13747   0.00266   0.00000   0.00044   0.00004   3.13752
   D57       -1.06068  -0.00154   0.00000  -0.00025  -0.00003  -1.06071
   D58       -1.04604  -0.00097   0.00000  -0.00016  -0.00002  -1.04606
   D59        1.04823   0.00312   0.00000   0.00051   0.00005   1.04829
   D60        3.13326  -0.00108   0.00000  -0.00018  -0.00002   3.13324
   D61        3.12459  -0.00185   0.00000  -0.00030  -0.00003   3.12456
   D62       -1.06432   0.00225   0.00000   0.00037   0.00004  -1.06428
   D63        1.02071  -0.00195   0.00000  -0.00032  -0.00003   1.02068
   D64       -1.14335   0.00103   0.00000   0.00017   0.00002  -1.14333
   D65        3.01250   0.00204   0.00000   0.00033   0.00004   3.01254
   D66        0.94560   0.00216   0.00000   0.00036   0.00004   0.94564
   D67        3.13726   0.00108   0.00000   0.00018   0.00001   3.13728
   D68        1.00993   0.00209   0.00000   0.00034   0.00003   1.00996
   D69       -1.05697   0.00222   0.00000   0.00036   0.00004  -1.05693
   D70        2.74901  -0.00820   0.00000  -0.00135  -0.00013   2.74887
   D71       -1.49912  -0.00799   0.00000  -0.00131  -0.00013  -1.49925
   D72       -0.48347  -0.00052   0.00000  -0.00009  -0.00001  -0.48348
   D73        2.67602   0.00041   0.00000   0.00007   0.00001   2.67603
   D74       -2.98120  -0.00098   0.00000  -0.00016  -0.00002  -2.98122
   D75        3.07623  -0.00766   0.00000  -0.00126  -0.00013   3.07610
   D76        0.16020   0.00142   0.00000   0.00023   0.00002   0.16022
   D77       -1.13695   0.00595   0.00000   0.00098   0.00009  -1.13686
   D78       -2.09071   0.00274   0.00000   0.00045   0.00005  -2.09066
   D79        1.03214   0.00178   0.00000   0.00029   0.00003   1.03217
   D80        0.02399   0.00366   0.00000   0.00060   0.00007   0.02405
   D81       -3.13635   0.00270   0.00000   0.00044   0.00005  -3.13630
   D82        2.10702   0.00472   0.00000   0.00078   0.00008   2.10710
   D83       -1.05332   0.00376   0.00000   0.00062   0.00006  -1.05326
   D84       -2.89058  -0.00025   0.00000  -0.00004   0.00000  -2.89058
   D85        0.77158  -0.01099   0.00000  -0.00180  -0.00018   0.77139
   D86       -2.16201  -0.00113   0.00000  -0.00019  -0.00002  -2.16203
   D87       -2.20003   0.00018   0.00000   0.00003   0.00000  -2.20002
   D88        0.88736  -0.00370   0.00000  -0.00061  -0.00006   0.88729
   D89        2.48650   0.01149   0.00000   0.00189   0.00019   2.48669
   D90        3.14052  -0.00067   0.00000  -0.00011  -0.00001   3.14051
   D91        0.01710   0.00029   0.00000   0.00005   0.00001   0.01710
         Item               Value     Threshold  Converged?
 Maximum Force            0.304475     0.000450     NO 
 RMS     Force            0.028467     0.000300     NO 
 Maximum Displacement     0.004202     0.001800     NO 
 RMS     Displacement     0.000583     0.001200     YES
 Predicted change in Energy=-2.389551D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:19:05 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.371859    5.285342    0.115246
      2          6           0       -9.222598    4.329321   -0.201134
      3          1           0      -11.329891    4.763741   -0.018490
      4          1           0      -10.353688    6.146699   -0.569108
      5          1           0      -10.316658    5.643050    1.154651
      6          6           0       -7.833574    4.970810   -0.083490
      7          8           0       -6.834259    4.311454   -0.333491
      8          8           0       -7.651129    6.231542    0.263330
      9          1           0       -8.395844    6.807689    0.461111
     10          7           0       -9.300803    3.157685    0.682622
     11          1           0       -9.352192    3.987205   -1.235852
     12          1           0       -9.054191    3.425810    1.644535
     13          1           0       -8.719252    2.333756    0.371209
     14          1           0       -3.952992   -0.856157    0.232401
     15          1           0       -6.414524   -0.483901    0.404823
     16          6           0       -3.868961    0.189493   -0.096622
     17          7           0       -6.280421    0.509171    0.182060
     18          1           0       -3.654237    0.818390    0.779767
     19          8           0       -5.882529    2.881278   -0.776871
     20          6           0       -5.177452    0.627776   -0.759276
     21          1           0       -3.024601    0.255268   -0.797462
     22          1           0       -7.145261    0.808954   -0.273331
     23          6           0       -5.105847    2.046626   -1.215907
     24          8           0       -4.201700    2.456769   -2.083100
     25          1           0       -5.360040   -0.016086   -1.639050
     26          1           0       -3.575189    1.821572   -2.445848
     27         29           0       -7.449774    2.651741   -0.189201
     28         17           0       -8.012156    2.147751   -1.790812
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528029   0.000000
     3  H    1.098989   2.159343   0.000000
     4  H    1.100276   2.172011   1.780091   0.000000
     5  H    1.100620   2.181972   1.782157   1.796212   0.000000
     6  C    2.565408   1.534515   3.503046   2.823033   2.854927
     7  O    3.696544   2.392071   4.529293   3.976182   4.014327
     8  O    2.884371   2.510714   3.970787   2.829130   2.871553
     9  H    2.518293   2.695254   3.607820   2.308985   2.350937
    10  N    2.448673   1.469650   2.681077   3.407287   2.726135
    11  H    2.133154   1.097488   2.448728   2.472035   3.063743
    12  H    2.744600   2.061841   3.120020   3.740608   2.598070
    13  H    3.392415   2.136168   3.587774   4.253717   3.757248
    14  H    8.884457   7.405800   9.277113   9.521098   9.142564
    15  H    7.002037   5.605316   7.202623   7.773700   7.302631
    16  C    8.264397   6.768348   8.751876   8.818347   8.536965
    17  N    6.289367   4.837023   6.605962   6.995533   6.602565
    18  H    8.094547   6.655483   8.667103   8.665621   8.234424
    19  O    5.170056   3.685697   5.813137   5.540524   5.569530
    20  C    7.031328   5.511458   7.450334   7.568890   7.431523
    21  H    8.950803   7.441014   9.482139   9.406202   9.274322
    22  H    5.531725   4.088218   5.763368   6.234823   5.955282
    23  C    6.323933   4.815403   6.896031   6.690948   6.760648
    24  O    7.134733   5.679583   7.771476   7.331761   7.617620
    25  H    7.503401   5.989117   7.817422   8.003826   8.024877
    26  H    8.046840   6.574251   8.641981   8.256932   8.544864
    27  Cu   3.945520   2.440763   4.420972   4.559801   4.355789
    28  Cl   4.364141   2.958292   4.581691   4.792381   5.118945
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223063   0.000000
     8  O    1.320233   2.170302   0.000000
     9  H    1.996712   3.049775   0.962114   0.000000
    10  N    2.455018   2.906460   3.513662   3.767034   0.000000
    11  H    2.145138   2.694324   3.190330   3.427741   2.090762
    12  H    2.619733   3.102427   3.427599   3.642941   1.028584
    13  H    2.818729   2.821540   4.042926   4.486507   1.055480
    14  H    7.008013   5.943579   7.994538   8.861476   6.701694
    15  H    5.657387   4.869981   6.829816   7.556195   4.654990
    16  C    6.211226   5.083273   7.137276   8.037677   6.238774
    17  N    4.731704   3.876840   5.884809   6.650129   4.048197
    18  H    5.954382   4.853182   6.748634   7.645657   6.112728
    19  O    2.941683   1.774198   3.928643   4.823490   3.727079
    20  C    5.135525   4.061500   6.210233   7.073805   5.047924
    21  H    6.772910   5.584031   7.631899   8.565540   7.071449
    22  H    4.222661   3.516795   5.472510   6.171563   3.328175
    23  C    4.156166   2.982534   5.116651   6.025296   4.736721
    24  O    4.848644   3.664881   5.626118   6.557008   5.843060
    25  H    5.779902   4.754514   6.921054   7.758266   5.567100
    26  H    5.799334   4.613361   6.587926   7.520006   6.659969
    27  Cu   2.352990   1.776042   3.613904   4.311596   2.107692
    28  Cl   3.304013   2.862312   4.585541   5.189739   2.966219
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.949678   0.000000
    13  H    2.391056   1.710592   0.000000
    14  H    7.400356   6.808200   5.736902   0.000000
    15  H    5.595757   4.877558   3.640343   2.495484   0.000000
    16  C    6.766557   6.355469   5.323726   1.099409   2.680447
    17  N    4.852110   4.282454   3.051686   2.698811   1.026547
    18  H    6.824280   6.058545   5.302606   1.786888   3.075016
    19  O    3.670463   4.027302   3.108837   4.325524   3.606085
    20  C    5.379716   5.351300   4.090564   2.164435   2.030099
    21  H    7.359208   7.236825   6.173731   1.777018   3.671980
    22  H    3.987264   3.764328   2.284273   3.635785   1.632588
    23  C    4.668800   5.066922   3.957029   3.442792   3.277647
    24  O    5.439451   6.195238   5.142668   4.049552   4.442284
    25  H    5.667997   6.022901   4.565874   2.487535   2.346956
    26  H    6.287116   7.023125   5.887235   3.806046   4.637171
    27  Cu   2.549145   2.556546   1.423639   4.970973   3.355124
    28  Cl   2.342492   3.810627   2.282305   5.440005   3.781380
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.448469   0.000000
    18  H    1.099852   2.711035   0.000000
    19  O    3.429709   2.589355   3.412318   0.000000
    20  C    1.530801   1.454897   2.173745   2.361295   0.000000
    21  H    1.099294   3.409443   1.789190   3.881250   2.185174
    22  H    3.339027   1.022349   3.646416   2.478421   2.035004
    23  C    2.496324   2.386987   2.756529   1.221733   1.492238
    24  O    3.032713   3.639391   3.343652   2.170628   2.459637
    25  H    2.155149   2.106998   3.075189   3.067746   1.105395
    26  H    2.875561   3.993318   3.378937   3.038467   2.614751
    27  Cu   4.346660   2.468973   4.325063   1.689467   3.095943
    28  Cl   4.885808   3.094523   5.231303   2.470111   3.377860
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.190599   0.000000
    23  C    2.777705   2.565052   0.000000
    24  O    2.808030   3.828199   1.318226   0.000000
    25  H    2.497234   2.394346   2.120954   2.766576   0.000000
    26  H    2.339580   4.300075   1.976441   0.963108   2.685816
    27  Cu   5.069045   1.869671   2.629502   3.764950   3.685966
    28  Cl   5.426227   2.201507   2.964350   3.834122   3.426214
                   26         27         28
    26  H    0.000000
    27  Cu   4.560049   0.000000
    28  Cl   4.496904   1.770716   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.18D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.097110   -0.396167    0.079835
      2          6           0        2.572704   -0.322386    0.154774
      3          1           0        4.431639   -1.394638    0.394355
      4          1           0        4.550629    0.344365    0.755514
      5          1           0        4.453566   -0.221024   -0.946629
      6          6           0        1.999801    1.048863   -0.227580
      7          8           0        0.792266    1.238493   -0.185371
      8          8           0        2.756330    2.067858   -0.591348
      9          1           0        3.714252    1.988524   -0.633234
     10          7           0        1.987746   -1.358742   -0.707584
     11          1           0        2.281774   -0.534972    1.191426
     12          1           0        2.132736   -1.116168   -1.696584
     13          1           0        0.967353   -1.557105   -0.524585
     14          1           0       -4.660366   -0.816507   -1.356653
     15          1           0       -2.584959   -2.165052   -1.037979
     16          6           0       -4.078226    0.060919   -1.040527
     17          7           0       -2.058076   -1.307409   -0.836386
     18          1           0       -3.683525    0.563054   -1.935929
     19          8           0       -0.921773    0.844519    0.048364
     20          6           0       -2.931096   -0.382992   -0.129270
     21          1           0       -4.760126    0.747436   -0.518844
     22          1           0       -1.295852   -1.591104   -0.216926
     23          6           0       -2.111695    0.781182    0.318005
     24          8           0       -2.634278    1.784774    0.994342
     25          1           0       -3.359773   -0.874939    0.762986
     26          1           0       -3.570173    1.763220    1.220646
     27         29           0        0.163219   -0.422020   -0.221765
     28         17           0       -0.005304   -0.967949    1.454241
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1377778      0.3660553      0.3299969
 Leave Link  202 at Mon Jul 26 20:19:05 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1711.7336411821 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2036
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.48D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     115
 GePol: Fraction of low-weight points (<1% of avg)   =       5.65%
 GePol: Cavity surface area                          =    271.922 Ang**2
 GePol: Cavity volume                                =    285.594 Ang**3
 Leave Link  301 at Mon Jul 26 20:19:05 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.17D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.64D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:19:06 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:19:06 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000396    0.000017   -0.000010 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 Leave Link  401 at Mon Jul 26 20:19:07 2021, MaxMem=  4294967296 cpu:        11.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12435888.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.22D-15 for   2005.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.88D-15 for   1424    685.
 Iteration    1 A^-1*A deviation from unit magnitude is 3.33D-15 for   2005.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.25D-14 for    298    292.
 E= -2747.17697922834    
 DIIS: error= 1.31D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17697922834     IErMin= 1 ErrMin= 1.31D-04
 ErrMax= 1.31D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-05 BMatP= 4.93D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.502 Goal=   None    Shift=    0.000
 Gap=     0.505 Goal=   None    Shift=    0.000
 RMSDP=8.74D-05 MaxDP=1.31D-02              OVMax= 4.24D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.50D-05    CP:  9.99D-01
 E= -2747.17698226699     Delta-E=       -0.000003038645 Rises=F Damp=F
 DIIS: error= 1.39D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17698226699     IErMin= 2 ErrMin= 1.39D-05
 ErrMax= 1.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 4.93D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-01 0.962D+00
 Coeff:      0.382D-01 0.962D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.99D-05 MaxDP=2.95D-03 DE=-3.04D-06 OVMax= 2.03D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.42D-05    CP:  9.99D-01  1.00D+00
 E= -2747.17698244699     Delta-E=       -0.000000180004 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17698244699     IErMin= 2 ErrMin= 1.39D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 1.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-02 0.504D+00 0.500D+00
 Coeff:     -0.421D-02 0.504D+00 0.500D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=8.83D-06 MaxDP=1.37D-03 DE=-1.80D-07 OVMax= 5.27D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.21D-06    CP:  9.99D-01  1.04D+00  7.09D-01
 E= -2747.17698258144     Delta-E=       -0.000000134451 Rises=F Damp=F
 DIIS: error= 6.40D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17698258144     IErMin= 4 ErrMin= 6.40D-06
 ErrMax= 6.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-07 BMatP= 1.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.485D-02 0.149D+00 0.246D+00 0.610D+00
 Coeff:     -0.485D-02 0.149D+00 0.246D+00 0.610D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.89D-06 MaxDP=3.14D-04 DE=-1.34D-07 OVMax= 8.23D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  9.99D-01  1.04D+00  6.70D-01  7.06D-01
 E= -2747.17698261832     Delta-E=       -0.000000036873 Rises=F Damp=F
 DIIS: error= 3.54D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17698261832     IErMin= 5 ErrMin= 3.54D-06
 ErrMax= 3.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.47D-08 BMatP= 1.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.287D-04-0.799D-01-0.115D+00 0.328D+00 0.867D+00
 Coeff:     -0.287D-04-0.799D-01-0.115D+00 0.328D+00 0.867D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.85D-06 MaxDP=1.88D-04 DE=-3.69D-08 OVMax= 1.10D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.99D-01  1.04D+00  7.03D-01  1.03D+00  1.17D+00
 E= -2747.17698265029     Delta-E=       -0.000000031975 Rises=F Damp=F
 DIIS: error= 1.80D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.17698265029     IErMin= 6 ErrMin= 1.80D-06
 ErrMax= 1.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-08 BMatP= 5.47D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-02-0.967D-01-0.172D+00 0.556D-01 0.361D+00 0.850D+00
 Coeff:      0.160D-02-0.967D-01-0.172D+00 0.556D-01 0.361D+00 0.850D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.77D-04 DE=-3.20D-08 OVMax= 1.14D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.87D-07    CP:  9.99D-01  1.04D+00  7.03D-01  1.22D+00  1.46D+00
                    CP:  1.75D+00
 E= -2747.17698267272     Delta-E=       -0.000000022430 Rises=F Damp=F
 DIIS: error= 1.53D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.17698267272     IErMin= 7 ErrMin= 1.53D-06
 ErrMax= 1.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-09 BMatP= 1.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.337D-03 0.265D-01 0.406D-02-0.932D-01-0.430D+00 0.218D+00
 Coeff-Com:  0.127D+01
 Coeff:      0.337D-03 0.265D-01 0.406D-02-0.932D-01-0.430D+00 0.218D+00
 Coeff:      0.127D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.72D-06 MaxDP=1.99D-04 DE=-2.24D-08 OVMax= 1.56D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  9.99D-01  1.04D+00  6.98D-01  1.40D+00  1.78D+00
                    CP:  2.91D+00  1.94D+00
 E= -2747.17698269499     Delta-E=       -0.000000022264 Rises=F Damp=F
 DIIS: error= 1.42D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.17698269499     IErMin= 8 ErrMin= 1.42D-06
 ErrMax= 1.42D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.39D-09 BMatP= 8.72D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.633D-03 0.596D-01 0.838D-01-0.541D-01-0.364D+00-0.301D+00
 Coeff-Com:  0.471D+00 0.111D+01
 Coeff:     -0.633D-03 0.596D-01 0.838D-01-0.541D-01-0.364D+00-0.301D+00
 Coeff:      0.471D+00 0.111D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.43D-06 MaxDP=1.54D-04 DE=-2.23D-08 OVMax= 1.49D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  9.99D-01  1.04D+00  6.98D-01  1.48D+00  2.03D+00
                    CP:  3.00D+00  2.73D+00  1.97D+00
 E= -2747.17698271057     Delta-E=       -0.000000015580 Rises=F Damp=F
 DIIS: error= 1.17D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.17698271057     IErMin= 9 ErrMin= 1.17D-06
 ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-09 BMatP= 4.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-03-0.130D-01 0.168D-01 0.777D-01 0.383D+00-0.296D+00
 Coeff-Com: -0.135D+01 0.513D+00 0.167D+01
 Coeff:     -0.463D-03-0.130D-01 0.168D-01 0.777D-01 0.383D+00-0.296D+00
 Coeff:     -0.135D+01 0.513D+00 0.167D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.19D-06 MaxDP=1.99D-04 DE=-1.56D-08 OVMax= 2.41D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.74D-07    CP:  9.99D-01  1.03D+00  6.95D-01  1.58D+00  2.47D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.50D+00
 E= -2747.17698272713     Delta-E=       -0.000000016568 Rises=F Damp=F
 DIIS: error= 6.70D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.17698272713     IErMin=10 ErrMin= 6.70D-07
 ErrMax= 6.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-09 BMatP= 2.94D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-03-0.462D-01-0.437D-01 0.614D-01 0.456D+00 0.227D-01
 Coeff-Com: -0.103D+01-0.354D+00 0.851D+00 0.109D+01
 Coeff:      0.148D-03-0.462D-01-0.437D-01 0.614D-01 0.456D+00 0.227D-01
 Coeff:     -0.103D+01-0.354D+00 0.851D+00 0.109D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.57D-06 MaxDP=1.42D-04 DE=-1.66D-08 OVMax= 1.80D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.36D-07    CP:  9.99D-01  1.03D+00  6.93D-01  1.63D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -2747.17698273275     Delta-E=       -0.000000005615 Rises=F Damp=F
 DIIS: error= 3.57D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.17698273275     IErMin=11 ErrMin= 3.57D-07
 ErrMax= 3.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-10 BMatP= 1.12D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-03-0.848D-02-0.134D-01-0.373D-02 0.458D-01 0.650D-01
 Coeff-Com:  0.191D-01-0.189D+00-0.155D+00 0.296D+00 0.943D+00
 Coeff:      0.132D-03-0.848D-02-0.134D-01-0.373D-02 0.458D-01 0.650D-01
 Coeff:      0.191D-01-0.189D+00-0.155D+00 0.296D+00 0.943D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.83D-07 MaxDP=4.37D-05 DE=-5.62D-09 OVMax= 4.55D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  9.99D-01  1.03D+00  6.94D-01  1.63D+00  2.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
                    CP:  1.40D+00
 E= -2747.17698273353     Delta-E=       -0.000000000786 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.17698273353     IErMin=12 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-10 BMatP= 2.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.963D-05 0.132D-01 0.103D-01-0.202D-01-0.140D+00 0.144D-01
 Coeff-Com:  0.337D+00 0.748D-01-0.331D+00-0.256D+00 0.244D+00 0.105D+01
 Coeff:     -0.963D-05 0.132D-01 0.103D-01-0.202D-01-0.140D+00 0.144D-01
 Coeff:      0.337D+00 0.748D-01-0.331D+00-0.256D+00 0.244D+00 0.105D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.75D-07 MaxDP=1.67D-05 DE=-7.86D-10 OVMax= 2.27D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.31D-08    CP:  9.99D-01  1.03D+00  6.94D-01  1.63D+00  2.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.56D+00  1.57D+00
 E= -2747.17698273381     Delta-E=       -0.000000000272 Rises=F Damp=F
 DIIS: error= 2.84D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.17698273381     IErMin=13 ErrMin= 2.84D-07
 ErrMax= 2.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-11 BMatP= 1.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.784D-04 0.913D-02 0.981D-02-0.183D-02-0.796D-01-0.268D-01
 Coeff-Com:  0.877D-01 0.152D+00-0.216D-01-0.257D+00-0.505D+00 0.316D+00
 Coeff-Com:  0.132D+01
 Coeff:     -0.784D-04 0.913D-02 0.981D-02-0.183D-02-0.796D-01-0.268D-01
 Coeff:      0.877D-01 0.152D+00-0.216D-01-0.257D+00-0.505D+00 0.316D+00
 Coeff:      0.132D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=1.95D-05 DE=-2.72D-10 OVMax= 2.51D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.35D-08    CP:  9.99D-01  1.02D+00  6.94D-01  1.63D+00  2.94D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.35D+00
                    CP:  1.74D+00  2.24D+00  2.04D+00
 E= -2747.17698273417     Delta-E=       -0.000000000363 Rises=F Damp=F
 DIIS: error= 2.13D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.17698273417     IErMin=14 ErrMin= 2.13D-07
 ErrMax= 2.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-11 BMatP= 8.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.544D-05-0.112D-01-0.942D-02 0.207D-01 0.117D+00-0.664D-02
 Coeff-Com: -0.301D+00-0.512D-01 0.283D+00 0.206D+00-0.242D+00-0.914D+00
 Coeff-Com:  0.781D-01 0.183D+01
 Coeff:      0.544D-05-0.112D-01-0.942D-02 0.207D-01 0.117D+00-0.664D-02
 Coeff:     -0.301D+00-0.512D-01 0.283D+00 0.206D+00-0.242D+00-0.914D+00
 Coeff:      0.781D-01 0.183D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.38D-07 MaxDP=2.10D-05 DE=-3.63D-10 OVMax= 3.14D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.86D-08    CP:  9.99D-01  1.02D+00  6.93D-01  1.63D+00  2.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.46D+00
                    CP:  1.94D+00  2.94D+00  3.00D+00  2.62D+00
 E= -2747.17698273428     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 7.31D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.17698273428     IErMin=15 ErrMin= 7.31D-08
 ErrMax= 7.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.26D-12 BMatP= 3.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-04-0.579D-02-0.541D-02 0.762D-02 0.569D-01 0.570D-02
 Coeff-Com: -0.119D+00-0.554D-01 0.958D-01 0.131D+00 0.535D-01-0.379D+00
 Coeff-Com: -0.316D+00 0.604D+00 0.926D+00
 Coeff:      0.219D-04-0.579D-02-0.541D-02 0.762D-02 0.569D-01 0.570D-02
 Coeff:     -0.119D+00-0.554D-01 0.958D-01 0.131D+00 0.535D-01-0.379D+00
 Coeff:     -0.316D+00 0.604D+00 0.926D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.88D-08 MaxDP=5.61D-06 DE=-1.16D-10 OVMax= 9.25D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.67D-08    CP:  9.99D-01  1.02D+00  6.93D-01  1.64D+00  2.98D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  2.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
 E= -2747.17698273432     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 2.39D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.17698273432     IErMin=16 ErrMin= 2.39D-08
 ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-12 BMatP= 7.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.482D-05 0.124D-02 0.807D-03-0.299D-02-0.158D-01 0.461D-02
 Coeff-Com:  0.458D-01-0.282D-02-0.497D-01-0.152D-01 0.839D-01 0.125D+00
 Coeff-Com: -0.118D+00-0.295D+00 0.275D+00 0.964D+00
 Coeff:      0.482D-05 0.124D-02 0.807D-03-0.299D-02-0.158D-01 0.461D-02
 Coeff:      0.458D-01-0.282D-02-0.497D-01-0.152D-01 0.839D-01 0.125D+00
 Coeff:     -0.118D+00-0.295D+00 0.275D+00 0.964D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.77D-08 MaxDP=2.10D-06 DE=-3.46D-11 OVMax= 3.49D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  9.99D-01  1.02D+00  6.93D-01  1.64D+00  2.99D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  2.02D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.37D+00
 E= -2747.17698273438     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.17698273438     IErMin=17 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-13 BMatP= 1.80D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-05 0.132D-02 0.111D-02-0.212D-02-0.146D-01 0.639D-03
 Coeff-Com:  0.330D-01 0.938D-02-0.314D-01-0.261D-01 0.148D-01 0.986D-01
 Coeff-Com:  0.220D-01-0.184D+00-0.865D-01 0.248D+00 0.915D+00
 Coeff:     -0.214D-05 0.132D-02 0.111D-02-0.212D-02-0.146D-01 0.639D-03
 Coeff:      0.330D-01 0.938D-02-0.314D-01-0.261D-01 0.148D-01 0.986D-01
 Coeff:      0.220D-01-0.184D+00-0.865D-01 0.248D+00 0.915D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=8.53D-09 MaxDP=6.07D-07 DE=-6.18D-11 OVMax= 9.24D-07

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17698273     A.U. after   17 cycles
            NFock= 17  Conv=0.85D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741386574894D+03 PE=-9.930504148740D+03 EE= 2.730206949930D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:21:44 2021, MaxMem=  4294967296 cpu:      2502.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76773232D+02


 **** Warning!!: The largest beta MO coefficient is  0.76265548D+02

 Leave Link  801 at Mon Jul 26 20:21:44 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:21:45 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:21:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     198
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:26:21 2021, MaxMem=  4294967296 cpu:      4409.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.35D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.22D+00 4.59D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.25D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.00D-03 9.11D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.48D-05 9.13D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.53D-07 5.53D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.30D-09 4.08D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.08D-11 4.72D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.62D-13 3.78D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 6.60D-15 4.58D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 2.96D-16 1.23D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 20:44:55 2021, MaxMem=  4294967296 cpu:     17810.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     198
 Leave Link  701 at Mon Jul 26 20:45:03 2021, MaxMem=  4294967296 cpu:       127.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 20:45:03 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 20:48:46 2021, MaxMem=  4294967296 cpu:      3565.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.71659710D-02-4.08000966D-01-1.27089942D+00
 Polarizability= 1.97726019D+02-1.60505212D+00 1.48318640D+02
                -8.10630705D+00-5.58222832D-01 1.39529529D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002558965    0.002870239    0.004069945
      2        6          -0.025461050    0.021712073    0.003291524
      3        1           0.009743948    0.004475942    0.001031443
      4        1          -0.000824397   -0.007538016    0.006003347
      5        1          -0.002169776   -0.002137612   -0.008616327
      6        6          -0.004948437    0.052447963   -0.001170598
      7        8          -0.072832084    0.198110092    0.058836184
      8        8           0.002420719   -0.008936950   -0.004222194
      9        1          -0.005060770   -0.010509619   -0.003238707
     10        7           0.014244041    0.005550292    0.011375975
     11        1           0.004161902    0.006284346    0.011093063
     12        1          -0.005587127   -0.010682727   -0.011170878
     13        1          -0.090887797   -0.009563258    0.037803729
     14        1           0.000000223    0.009734880   -0.003449927
     15        1           0.001553943    0.016385175    0.001160759
     16        6           0.008243553   -0.000211918    0.003149302
     17        7          -0.007393196   -0.015124040    0.003128676
     18        1          -0.001723000   -0.005804355   -0.007510511
     19        8           0.196318545   -0.101589923   -0.070554361
     20        6           0.000693584   -0.020114252   -0.005502684
     21        1          -0.006881918   -0.001585942    0.006716224
     22        1           0.014647399   -0.032898246    0.001968268
     23        6           0.025065405   -0.010463483   -0.011160576
     24        8          -0.011913726    0.003117020    0.009797003
     25        1           0.005024238    0.008813203    0.002985522
     26        1          -0.006532045   -0.004447569    0.006986961
     27       29           0.075030131    0.015325960    0.218019932
     28       17          -0.112373341   -0.103219278   -0.260821093
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.260821093 RMS     0.056235380
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 20:48:46 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.300980544 RMS     0.028212070
 Search for a local minimum.
 Step number  11 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28212D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00259  -0.00207  -0.00166   0.00014   0.00249
     Eigenvalues ---    0.00307   0.00333   0.00350   0.00454   0.00549
     Eigenvalues ---    0.00997   0.01066   0.01290   0.01794   0.02498
     Eigenvalues ---    0.02770   0.02814   0.03113   0.03147   0.03794
     Eigenvalues ---    0.04367   0.04435   0.04673   0.04712   0.04726
     Eigenvalues ---    0.04802   0.04905   0.05272   0.05385   0.05505
     Eigenvalues ---    0.06237   0.07239   0.08990   0.10211   0.10989
     Eigenvalues ---    0.12297   0.12770   0.12815   0.13172   0.13365
     Eigenvalues ---    0.14322   0.14416   0.14786   0.15528   0.16008
     Eigenvalues ---    0.16067   0.17102   0.17411   0.17805   0.19069
     Eigenvalues ---    0.21858   0.23503   0.25021   0.25447   0.26269
     Eigenvalues ---    0.27735   0.29477   0.31054   0.31266   0.31866
     Eigenvalues ---    0.32980   0.33304   0.33380   0.33460   0.34057
     Eigenvalues ---    0.34073   0.34246   0.36475   0.40211   0.42016
     Eigenvalues ---    0.42813   0.42952   0.45634   0.54365   0.54919
     Eigenvalues ---    0.64712   0.67253   0.79966
 Eigenvalue     1 is  -2.59D-03 should be greater than     0.000000 Eigenvector:
                          D29       D28       D43       D44       A65
   1                   -0.43992  -0.39535   0.37150   0.23741  -0.22019
                          D41       D32       D74       D38       D47
   1                   -0.20338   0.17028   0.16534  -0.15414   0.12501
 Eigenvalue     2 is  -2.07D-03 should be greater than     0.000000 Eigenvector:
                          D40       D42       D39       D84       D47
   1                   -0.30526  -0.30047  -0.29295  -0.26651  -0.24217
                          D75       D38       D52       D14       D11
   1                    0.20826  -0.20351  -0.19834   0.16763   0.16384
 Eigenvalue     3 is  -1.66D-03 should be greater than     0.000000 Eigenvector:
                          D85       A41       D76       D88       D84
   1                    0.27836  -0.26857  -0.24376   0.23895   0.22596
                          D70       D77       D87       D74       D71
   1                   -0.21667  -0.20932   0.20688  -0.19352  -0.18850
 RFO step:  Lambda=-8.40624327D-02 EMin=-2.58735368D-03
 Quintic linear search produced a step of  0.54090.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.832
 Iteration  1 RMS(Cart)=  0.01560921 RMS(Int)=  0.39386102
 Iteration  2 RMS(Cart)=  0.12760503 RMS(Int)=  0.38955136
 Iteration  3 RMS(Cart)=  0.02134801 RMS(Int)=  0.36539791
 Iteration  4 RMS(Cart)=  0.00963267 RMS(Int)=  0.34121357
 Iteration  5 RMS(Cart)=  0.00805230 RMS(Int)=  0.31775102
 Iteration  6 RMS(Cart)=  0.00706172 RMS(Int)=  0.29489710
 Iteration  7 RMS(Cart)=  0.00680585 RMS(Int)=  0.27256091
 Iteration  8 RMS(Cart)=  0.00694290 RMS(Int)=  0.25080843
 Iteration  9 RMS(Cart)=  0.00697121 RMS(Int)=  0.23012307
 Iteration 10 RMS(Cart)=  0.00634377 RMS(Int)=  0.21166066
 Iteration 11 RMS(Cart)=  0.00480868 RMS(Int)=  0.19816783
 Iteration 12 RMS(Cart)=  0.00241592 RMS(Int)=  0.19224164
 Iteration 13 RMS(Cart)=  0.00125550 RMS(Int)=  0.18935574
 Iteration 14 RMS(Cart)=  0.00098828 RMS(Int)=  0.18709177
 Iteration 15 RMS(Cart)=  0.00088746 RMS(Int)=  0.18504277
 Iteration 16 RMS(Cart)=  0.00083622 RMS(Int)=  0.18308982
 Iteration 17 RMS(Cart)=  0.00080597 RMS(Int)=  0.18118134
 Iteration 18 RMS(Cart)=  0.00078678 RMS(Int)=  0.17928768
 Iteration 19 RMS(Cart)=  0.00077439 RMS(Int)=  0.17738643
 Iteration 20 RMS(Cart)=  0.00076678 RMS(Int)=  0.17545495
 Iteration 21 RMS(Cart)=  0.00076312 RMS(Int)=  0.17346286
 Iteration 22 RMS(Cart)=  0.00076273 RMS(Int)=  0.17135720
 Iteration 23 RMS(Cart)=  0.00076750 RMS(Int)=  0.16901222
 Iteration 24 RMS(Cart)=  0.00077961 RMS(Int)=  0.16594139
 Iteration 25 RMS(Cart)=  0.00081143 RMS(Int)=  0.08835715
 Iteration 26 RMS(Cart)=  0.00091395 RMS(Int)=  0.31268921
 Iteration 27 RMS(Cart)=  0.02099511 RMS(Int)=  0.31145866
 Iteration 28 RMS(Cart)=  0.00428572 RMS(Int)=  0.28847074
 Iteration 29 RMS(Cart)=  0.00566586 RMS(Int)=  0.26894477
 Iteration 30 RMS(Cart)=  0.00464306 RMS(Int)=  0.25626391
 Iteration 31 RMS(Cart)=  0.00238454 RMS(Int)=  0.25077953
 Iteration 32 RMS(Cart)=  0.00135803 RMS(Int)=  0.24783536
 Iteration 33 RMS(Cart)=  0.00107489 RMS(Int)=  0.24551777
 Iteration 34 RMS(Cart)=  0.00096157 RMS(Int)=  0.24343123
 Iteration 35 RMS(Cart)=  0.00090248 RMS(Int)=  0.24145220
 Iteration 36 RMS(Cart)=  0.00086670 RMS(Int)=  0.23952682
 Iteration 37 RMS(Cart)=  0.00084309 RMS(Int)=  0.23762517
 Iteration 38 RMS(Cart)=  0.00082675 RMS(Int)=  0.23572650
 Iteration 39 RMS(Cart)=  0.00081530 RMS(Int)=  0.23381253
 Iteration 40 RMS(Cart)=  0.00080751 RMS(Int)=  0.23186258
 Iteration 41 RMS(Cart)=  0.00080288 RMS(Int)=  0.22984677
 Iteration 42 RMS(Cart)=  0.00080145 RMS(Int)=  0.22771065
 Iteration 43 RMS(Cart)=  0.00080411 RMS(Int)=  0.22532292
 Iteration 44 RMS(Cart)=  0.00081393 RMS(Int)=  0.22216005
 Iteration 45 RMS(Cart)=  0.00084327 RMS(Int)=  0.08846109
 New curvilinear step failed, DQL= 5.44D+00 SP=-2.58D-01.
 ITry= 1 IFail=1 DXMaxC= 6.03D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   223 Max:0.403211E-01 RMS:0.712108E-02 Conv:0.768043E-04
 Iteration  1 RMS(Cart)=  0.01228261 RMS(Int)=  0.39342509
 Iteration  2 RMS(Cart)=  0.11740910 RMS(Int)=  0.38989189
 Iteration  3 RMS(Cart)=  0.01830281 RMS(Int)=  0.36518662
 Iteration  4 RMS(Cart)=  0.00839049 RMS(Int)=  0.34080670
 Iteration  5 RMS(Cart)=  0.00707283 RMS(Int)=  0.31703365
 Iteration  6 RMS(Cart)=  0.00626379 RMS(Int)=  0.29381905
 Iteration  7 RMS(Cart)=  0.00607336 RMS(Int)=  0.27115527
 Iteration  8 RMS(Cart)=  0.00602534 RMS(Int)=  0.24906361
 Iteration  9 RMS(Cart)=  0.00586974 RMS(Int)=  0.22792472
 Iteration 10 RMS(Cart)=  0.00540459 RMS(Int)=  0.20933453
 Iteration 11 RMS(Cart)=  0.00396344 RMS(Int)=  0.19688798
 Iteration 12 RMS(Cart)=  0.00182884 RMS(Int)=  0.19196382
 Iteration 13 RMS(Cart)=  0.00105656 RMS(Int)=  0.18925035
 Iteration 14 RMS(Cart)=  0.00086675 RMS(Int)=  0.18702645
 Iteration 15 RMS(Cart)=  0.00078946 RMS(Int)=  0.18498480
 Iteration 16 RMS(Cart)=  0.00074853 RMS(Int)=  0.18302673
 Iteration 17 RMS(Cart)=  0.00072390 RMS(Int)=  0.18110696
 Iteration 18 RMS(Cart)=  0.00070810 RMS(Int)=  0.17919775
 Iteration 19 RMS(Cart)=  0.00069834 RMS(Int)=  0.17727675
 Iteration 20 RMS(Cart)=  0.00069177 RMS(Int)=  0.17531988
 Iteration 21 RMS(Cart)=  0.00068973 RMS(Int)=  0.17329200
 Iteration 22 RMS(Cart)=  0.00069052 RMS(Int)=  0.17112774
 Iteration 23 RMS(Cart)=  0.00069575 RMS(Int)=  0.16865599
 Iteration 24 RMS(Cart)=  0.00070928 RMS(Int)=  0.16502334
 Iteration 25 RMS(Cart)=  0.00075156 RMS(Int)=  0.22955736
 Iteration 26 RMS(Cart)=  0.00055762 RMS(Int)=  0.16823676
 Iteration 27 RMS(Cart)=  0.00065887 RMS(Int)=  0.22902656
 Iteration 28 RMS(Cart)=  0.00057765 RMS(Int)=  0.16730683
 Iteration 29 RMS(Cart)=  0.00067668 RMS(Int)=  0.23075238
 Iteration 30 RMS(Cart)=  0.00054222 RMS(Int)=  0.15544759
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.26D-01.
 ITry= 2 IFail=1 DXMaxC= 5.44D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   279 Max:0.358946E-01 RMS:0.633665E-02 Conv:0.682760E-04
 Iteration  1 RMS(Cart)=  0.01095579 RMS(Int)=  0.39310563
 Iteration  2 RMS(Cart)=  0.10538453 RMS(Int)=  0.39037214
 Iteration  3 RMS(Cart)=  0.01507766 RMS(Int)=  0.36512072
 Iteration  4 RMS(Cart)=  0.00722212 RMS(Int)=  0.34056780
 Iteration  5 RMS(Cart)=  0.00613532 RMS(Int)=  0.31651099
 Iteration  6 RMS(Cart)=  0.00542229 RMS(Int)=  0.29292127
 Iteration  7 RMS(Cart)=  0.00517216 RMS(Int)=  0.26980362
 Iteration  8 RMS(Cart)=  0.00520026 RMS(Int)=  0.24731782
 Iteration  9 RMS(Cart)=  0.00518164 RMS(Int)=  0.22605935
 Iteration 10 RMS(Cart)=  0.00471944 RMS(Int)=  0.20781480
 Iteration 11 RMS(Cart)=  0.00329376 RMS(Int)=  0.19637418
 Iteration 12 RMS(Cart)=  0.00147030 RMS(Int)=  0.19198080
 Iteration 13 RMS(Cart)=  0.00091463 RMS(Int)=  0.18934432
 Iteration 14 RMS(Cart)=  0.00076664 RMS(Int)=  0.18713291
 Iteration 15 RMS(Cart)=  0.00070329 RMS(Int)=  0.18508793
 Iteration 16 RMS(Cart)=  0.00066885 RMS(Int)=  0.18312066
 Iteration 17 RMS(Cart)=  0.00064778 RMS(Int)=  0.18118876
 Iteration 18 RMS(Cart)=  0.00063419 RMS(Int)=  0.17926543
 Iteration 19 RMS(Cart)=  0.00062531 RMS(Int)=  0.17732820
 Iteration 20 RMS(Cart)=  0.00062052 RMS(Int)=  0.17535154
 Iteration 21 RMS(Cart)=  0.00061772 RMS(Int)=  0.17329786
 Iteration 22 RMS(Cart)=  0.00061935 RMS(Int)=  0.17109176
 Iteration 23 RMS(Cart)=  0.00062465 RMS(Int)=  0.16852485
 Iteration 24 RMS(Cart)=  0.00063842 RMS(Int)=  0.16432638
 Iteration 25 RMS(Cart)=  0.00068662 RMS(Int)=  0.23181214
 Iteration 26 RMS(Cart)=  0.00043001 RMS(Int)=  0.16198827
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.31D-01.
 ITry= 3 IFail=1 DXMaxC= 4.84D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01104046 RMS(Int)=  0.39290491
 Iteration  2 RMS(Cart)=  0.09185904 RMS(Int)=  0.39071648
 Iteration  3 RMS(Cart)=  0.00749367 RMS(Int)=  0.38254501
 Iteration  4 RMS(Cart)=  0.00859225 RMS(Int)=  0.35740807
 Iteration  5 RMS(Cart)=  0.00602131 RMS(Int)=  0.33285536
 Iteration  6 RMS(Cart)=  0.00518727 RMS(Int)=  0.30873068
 Iteration  7 RMS(Cart)=  0.00470075 RMS(Int)=  0.28503806
 Iteration  8 RMS(Cart)=  0.00457439 RMS(Int)=  0.26185453
 Iteration  9 RMS(Cart)=  0.00459779 RMS(Int)=  0.23948984
 Iteration 10 RMS(Cart)=  0.00446953 RMS(Int)=  0.21891250
 Iteration 11 RMS(Cart)=  0.00377399 RMS(Int)=  0.20275223
 Iteration 12 RMS(Cart)=  0.00218353 RMS(Int)=  0.19464601
 Iteration 13 RMS(Cart)=  0.00100677 RMS(Int)=  0.19129424
 Iteration 14 RMS(Cart)=  0.00074002 RMS(Int)=  0.18886415
 Iteration 15 RMS(Cart)=  0.00065060 RMS(Int)=  0.18671826
 Iteration 16 RMS(Cart)=  0.00060748 RMS(Int)=  0.18469572
 Iteration 17 RMS(Cart)=  0.00058261 RMS(Int)=  0.18273239
 Iteration 18 RMS(Cart)=  0.00056688 RMS(Int)=  0.18079377
 Iteration 19 RMS(Cart)=  0.00055654 RMS(Int)=  0.17885545
 Iteration 20 RMS(Cart)=  0.00054981 RMS(Int)=  0.17689443
 Iteration 21 RMS(Cart)=  0.00054577 RMS(Int)=  0.17488159
 Iteration 22 RMS(Cart)=  0.00054564 RMS(Int)=  0.17276710
 Iteration 23 RMS(Cart)=  0.00054645 RMS(Int)=  0.17044307
 Iteration 24 RMS(Cart)=  0.00055442 RMS(Int)=  0.16752152
 Iteration 25 RMS(Cart)=  0.00057237 RMS(Int)=  0.15651060
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.30D-01.
 ITry= 4 IFail=1 DXMaxC= 4.24D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00951023 RMS(Int)=  0.39288071
 Iteration  2 RMS(Cart)=  0.07970182 RMS(Int)=  0.39090428
 Iteration  3 RMS(Cart)=  0.00543594 RMS(Int)=  0.38324806
 Iteration  4 RMS(Cart)=  0.00796365 RMS(Int)=  0.35804287
 Iteration  5 RMS(Cart)=  0.00523043 RMS(Int)=  0.33334549
 Iteration  6 RMS(Cart)=  0.00450901 RMS(Int)=  0.30902116
 Iteration  7 RMS(Cart)=  0.00408472 RMS(Int)=  0.28510352
 Iteration  8 RMS(Cart)=  0.00395882 RMS(Int)=  0.26170276
 Iteration  9 RMS(Cart)=  0.00396204 RMS(Int)=  0.23917388
 Iteration 10 RMS(Cart)=  0.00383250 RMS(Int)=  0.21856963
 Iteration 11 RMS(Cart)=  0.00319568 RMS(Int)=  0.20267035
 Iteration 12 RMS(Cart)=  0.00180054 RMS(Int)=  0.19494897
 Iteration 13 RMS(Cart)=  0.00084947 RMS(Int)=  0.19166030
 Iteration 14 RMS(Cart)=  0.00063477 RMS(Int)=  0.18923327
 Iteration 15 RMS(Cart)=  0.00056060 RMS(Int)=  0.18708037
 Iteration 16 RMS(Cart)=  0.00052432 RMS(Int)=  0.18504815
 Iteration 17 RMS(Cart)=  0.00050321 RMS(Int)=  0.18307430
 Iteration 18 RMS(Cart)=  0.00048977 RMS(Int)=  0.18112479
 Iteration 19 RMS(Cart)=  0.00048088 RMS(Int)=  0.17917523
 Iteration 20 RMS(Cart)=  0.00047507 RMS(Int)=  0.17720222
 Iteration 21 RMS(Cart)=  0.00047159 RMS(Int)=  0.17517565
 Iteration 22 RMS(Cart)=  0.00047144 RMS(Int)=  0.17304312
 Iteration 23 RMS(Cart)=  0.00047206 RMS(Int)=  0.17068870
 Iteration 24 RMS(Cart)=  0.00047942 RMS(Int)=  0.16767456
 Iteration 25 RMS(Cart)=  0.00049507 RMS(Int)=  0.14963737
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.29D-01.
 ITry= 5 IFail=1 DXMaxC= 3.64D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 5.39D+00 SP=-1.22D-03.
 ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 5.40D+00 SP=-2.23D-02.
 ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 5.40D+00 SP=-4.32D-02.
 ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   841 Max:0.177517E-01 RMS:0.333863E-02 Conv:0.171215E-04
 SLEqS3 Cycle:   841 Max:0.177517E-01 RMS:0.333863E-02 Conv:0.171215E-04
 New curvilinear step failed, DQL= 5.42D+00 SP=-6.22D-02.
 ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 New curvilinear step failed, DQL= 5.43D+00 SP=-8.43D-02.
 ITry=10 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03177587 RMS(Int)=  0.40740595 XScale=  0.20833403
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00635517 RMS(Int)=  0.41141917 XScale=  0.20754871
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00127103 RMS(Int)=  0.40584602 XScale=  0.20736848
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00025421 RMS(Int)=  0.08192967 XScale=410.27254243
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00025421 RMS(Int)=  0.40595695 XScale=  0.20735029
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00025380 RMS(Int)=  0.40595699 XScale=  0.20735029
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00005076 RMS(Int)=  0.40588094 XScale=  0.20740194
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00001015 RMS(Int)=  0.08192878 XScale=236.75108050
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00001015 RMS(Int)=  0.08220486 XScale= 15.61539001
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00001015 RMS(Int)=  0.40562549 XScale=  0.20753985
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00001015 RMS(Int)=  0.40562543 XScale=  0.20753988
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000203 RMS(Int)=  0.40320442 XScale=  0.20884619
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.08308626 XScale=  6.76144541
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000041 RMS(Int)=  0.36886840 XScale=  0.22935754
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000041 RMS(Int)=  0.36886802 XScale=  0.22935779
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000008 RMS(Int)=  0.08391320 XScale=  5.00111202
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88756  -0.00409  -0.00002  -0.00429  -0.00001   2.88755
    R2        2.07679  -0.01075  -0.00010   0.00111   0.00000   2.07679
    R3        2.07922  -0.00965  -0.00005  -0.00696  -0.00001   2.07921
    R4        2.07987  -0.00893  -0.00008  -0.00034   0.00000   2.07987
    R5        2.89981   0.00501  -0.00014   0.05723   0.00010   2.89991
    R6        2.77724   0.01200   0.00015  -0.01021  -0.00002   2.77722
    R7        2.07395  -0.01291  -0.00010   0.00043   0.00000   2.07395
    R8        2.31125  -0.00776   0.00005  -0.02186  -0.00004   2.31122
    R9        2.49488  -0.02089  -0.00022  -0.00047   0.00000   2.49488
   R10        4.44651   0.05027   0.00047   0.03495   0.00006   4.44657
   R11        3.35275   0.15381   0.00134   0.00447   0.00001   3.35276
   R12        3.35623   0.06346   0.00050   0.02242   0.00004   3.35627
   R13        1.81813  -0.00305   0.00003  -0.01051  -0.00002   1.81811
   R14        1.94374  -0.01457  -0.00009  -0.00981  -0.00002   1.94372
   R15        1.99457  -0.01018  -0.00004  -0.01364  -0.00002   1.99454
   R16        3.98296   0.03270   0.00040  -0.10426  -0.00018   3.98278
   R17        2.69029   0.07405   0.00065   0.01931   0.00003   2.69032
   R18        2.07758  -0.01029  -0.00006  -0.00598  -0.00001   2.07757
   R19        1.93989  -0.01580  -0.00013  -0.00292  -0.00001   1.93989
   R20        2.07842  -0.00965  -0.00012   0.00601   0.00001   2.07843
   R21        2.89279  -0.00141   0.00003  -0.01059  -0.00002   2.89278
   R22        2.07736  -0.00966  -0.00003  -0.01197  -0.00002   2.07734
   R23        2.74936   0.01448   0.00030  -0.03680  -0.00006   2.74929
   R24        1.93196   0.00674   0.00015  -0.01510  -0.00003   1.93193
   R25        2.30874   0.01066   0.00013  -0.02285  -0.00004   2.30870
   R26        3.19263   0.10438   0.00078   0.04084   0.00007   3.19270
   R27        2.81992   0.00906   0.00013  -0.01190  -0.00002   2.81990
   R28        2.08889  -0.00833  -0.00006  -0.00355  -0.00001   2.08889
   R29        3.53317   0.03566   0.00040   0.00890   0.00002   3.53318
   R30        2.49109  -0.02411  -0.00020  -0.00936  -0.00002   2.49107
   R31        1.82001  -0.00395  -0.00004   0.00059   0.00000   1.82001
   R32        3.34617   0.30098   0.00256   0.02380   0.00005   3.34621
    A1        1.91082  -0.00189   0.00003  -0.01949  -0.00003   1.91079
    A2        1.92687   0.00054   0.00000   0.00912   0.00002   1.92688
    A3        1.94030   0.00295   0.00000   0.00446   0.00001   1.94031
    A4        1.88627   0.00005   0.00003  -0.02138  -0.00004   1.88623
    A5        1.88904  -0.00061  -0.00004   0.02537   0.00004   1.88908
    A6        1.90935  -0.00115   0.00000   0.00144   0.00000   1.90936
    A7        1.98601  -0.00280  -0.00007  -0.00030   0.00000   1.98601
    A8        1.91161   0.00227   0.00010  -0.03037  -0.00005   1.91156
    A9        1.87699   0.00148  -0.00003   0.03233   0.00006   1.87704
   A10        1.91276   0.00171   0.00001   0.00776   0.00001   1.91277
   A11        1.88544  -0.00005   0.00004  -0.02157  -0.00004   1.88541
   A12        1.88825  -0.00273  -0.00006   0.01368   0.00002   1.88827
   A13        2.09273   0.01334   0.00012  -0.00321  -0.00001   2.09272
   A14        2.14650  -0.00607  -0.00015   0.02231   0.00004   2.14654
   A15        1.29968   0.00367   0.00008  -0.02884  -0.00005   1.29963
   A16        2.04383  -0.00725   0.00002  -0.01887  -0.00003   2.04380
   A17        2.76637   0.00260   0.00009   0.05270   0.00009   2.76646
   A18        2.74906   0.00012  -0.00004   0.00261   0.00000   2.74907
   A19        2.11634  -0.02127  -0.00048   0.10940   0.00019   2.11653
   A20        1.91961  -0.00371  -0.00002   0.00258   0.00000   1.91962
   A21        1.99938   0.02888   0.00026   0.00511   0.00001   1.99939
   A22        1.46651   0.00814   0.00006   0.02518   0.00004   1.46655
   A23        1.92549  -0.00469  -0.00009   0.05642   0.00010   1.92559
   A24        1.81197  -0.00172   0.00004  -0.05780  -0.00010   1.81187
   A25        1.89684   0.00030   0.00000  -0.00101   0.00000   1.89684
   A26        1.91402  -0.00182  -0.00001   0.00322   0.00001   1.91403
   A27        1.88222  -0.00028  -0.00001   0.00587   0.00001   1.88223
   A28        1.92633   0.00052   0.00003  -0.02190  -0.00004   1.92630
   A29        1.90058  -0.00053   0.00000  -0.00386  -0.00001   1.90057
   A30        1.94275   0.00177  -0.00001   0.01790   0.00003   1.94278
   A31        1.89473  -0.00244   0.00003  -0.01741  -0.00003   1.89470
   A32        1.84400  -0.00343   0.00003  -0.02172  -0.00004   1.84396
   A33        1.90625   0.01002  -0.00006   0.09163   0.00016   1.90641
   A34        2.24198  -0.00025  -0.00021   0.15734   0.00027   2.24225
   A35        1.92260  -0.00032   0.00009  -0.04079  -0.00007   1.92253
   A36        1.94301  -0.00329   0.00005  -0.00233   0.00000   1.94300
   A37        1.89542   0.00128  -0.00016   0.08396   0.00015   1.89556
   A38        1.88797   0.00509  -0.00007   0.00375   0.00001   1.88797
   A39        1.92010  -0.00039   0.00008  -0.03017  -0.00005   1.92005
   A40        1.89463  -0.00242   0.00001  -0.01544  -0.00003   1.89461
   A41        1.98969   0.00762   0.00016  -0.01327  -0.00002   1.98966
   A42        2.10494  -0.00127   0.00027  -0.10068  -0.00017   2.10476
   A43        2.04865   0.00135  -0.00030   0.08409   0.00015   2.04880
   A44        2.12945  -0.00010   0.00002   0.01707   0.00003   2.12948
   A45        2.08145  -0.01780  -0.00014  -0.01531  -0.00003   2.08142
   A46        1.16100  -0.00855  -0.00013   0.02281   0.00004   1.16104
   A47        1.62783  -0.01002  -0.00015   0.04839   0.00008   1.62792
   A48        1.60384   0.01587   0.00020  -0.02688  -0.00005   1.60379
   A49        3.14134   0.00396  -0.00014   0.14719   0.00025   3.14159
   A50        1.84352   0.00609   0.00001   0.03449   0.00006   1.84358
   A51        1.68469  -0.01758  -0.00018   0.00026   0.00000   1.68469
   A52        2.15286  -0.01933  -0.00021   0.03368   0.00006   2.15292
   A53        2.60796   0.00529   0.00017  -0.11526  -0.00020   2.60776
   A54        1.87818   0.01455   0.00009   0.06397   0.00011   1.87829
   A55        2.75436   0.00684   0.00007  -0.01151  -0.00002   2.75435
   A56        1.98040   0.01151   0.00003   0.08701   0.00015   1.98055
   A57        1.73507  -0.00727  -0.00009   0.04116   0.00007   1.73514
   A58        1.51356   0.01307   0.00005   0.06506   0.00011   1.51368
   A59        1.58007  -0.00750   0.00000  -0.05910  -0.00010   1.57996
   A60        1.53796  -0.01905  -0.00009  -0.09149  -0.00016   1.53780
   A61        1.58947   0.00924   0.00007   0.00182   0.00000   1.58947
   A62        1.29792  -0.00365  -0.00009   0.05633   0.00010   1.29802
   A63        3.32388  -0.02531  -0.00042   0.14518   0.00025   3.32413
   A64        3.23167   0.00585   0.00004   0.02151   0.00004   3.23171
   A65        3.07727  -0.00008  -0.00012   0.18393   0.00032   3.07759
   A66        3.08733  -0.00408  -0.00008   0.04990   0.00009   3.08742
    D1        3.11319  -0.00113   0.00001  -0.01036  -0.00002   3.11317
    D2       -1.02259   0.00083   0.00005  -0.02343  -0.00004  -1.02263
    D3        1.02561  -0.00037   0.00002  -0.00534  -0.00001   1.02560
    D4        1.03865  -0.00035  -0.00004   0.02242   0.00004   1.03869
    D5       -3.09712   0.00161   0.00000   0.00935   0.00002  -3.09711
    D6       -1.04893   0.00041  -0.00003   0.02744   0.00005  -1.04888
    D7       -1.08374  -0.00125  -0.00003   0.01135   0.00002  -1.08372
    D8        1.06367   0.00071   0.00001  -0.00172   0.00000   1.06367
    D9        3.11186  -0.00049  -0.00002   0.01637   0.00003   3.11189
   D10       -3.12094  -0.00485   0.00010  -0.17164  -0.00030  -3.12124
   D11        0.00348  -0.00375   0.00002  -0.15551  -0.00027   0.00321
   D12        2.90309  -0.00194   0.00009  -0.06863  -0.00012   2.90298
   D13        1.01546  -0.00711   0.00001  -0.13771  -0.00024   1.01522
   D14       -2.14331  -0.00601  -0.00007  -0.12158  -0.00021  -2.14352
   D15        0.75631  -0.00420   0.00000  -0.03470  -0.00006   0.75625
   D16       -1.03817  -0.00476   0.00005  -0.14604  -0.00025  -1.03842
   D17        2.08625  -0.00366  -0.00003  -0.12991  -0.00022   2.08603
   D18       -1.29731  -0.00185   0.00004  -0.04303  -0.00007  -1.29739
   D19       -1.23646   0.00322   0.00005  -0.02199  -0.00004  -1.23650
   D20        2.86639  -0.00952   0.00000  -0.10348  -0.00018   2.86621
   D21       -3.02648   0.00212  -0.00001   0.03081   0.00005  -3.02643
   D22        0.95373   0.00242   0.00004  -0.03797  -0.00007   0.95367
   D23       -1.22659  -0.01031  -0.00001  -0.11946  -0.00021  -1.22680
   D24       -0.83628   0.00132  -0.00002   0.01483   0.00003  -0.83625
   D25        3.00560   0.00175   0.00006  -0.05166  -0.00009   3.00551
   D26        0.82527  -0.01099   0.00001  -0.13315  -0.00023   0.82504
   D27        1.21559   0.00065   0.00000   0.00114   0.00000   1.21559
   D28       -0.04827   0.01198   0.00002   0.33020   0.00057  -0.04770
   D29        3.10950   0.01095   0.00009   0.31462   0.00054   3.11005
   D30        0.00199  -0.00075   0.00003   0.02238   0.00004   0.00203
   D31        3.12686   0.00051  -0.00004   0.03821   0.00007   3.12693
   D32       -2.45810  -0.00052   0.00000  -0.16116  -0.00028  -2.45838
   D33       -0.51380   0.00296   0.00000   0.01521   0.00003  -0.51377
   D34       -0.47572   0.00035  -0.00009   0.09829   0.00017  -0.47555
   D35        2.72013   0.00443  -0.00001   0.04839   0.00008   2.72021
   D36        0.21482   0.00093   0.00002  -0.01435  -0.13028   0.08455
   D37        1.12069  -0.00988  -0.00014   0.05263   0.00009   1.12078
   D38        2.04729   0.00085  -0.00003   0.16785   0.00029   2.04758
   D39        2.08536  -0.00175  -0.00012   0.25093   0.00043   2.08579
   D40       -1.00197   0.00232  -0.00004   0.20103   0.00035  -1.00162
   D41        2.77591  -0.00117  -0.00001   0.13829  -0.13001   2.64589
   D42       -2.60142  -0.01198  -0.00016   0.20527   0.00036  -2.60106
   D43       -0.92766   0.01527   0.00032  -0.34026  -0.00059  -0.92825
   D44        2.23625   0.00986   0.00018  -0.22451  -0.00039   2.23586
   D45        0.52030  -0.00439  -0.00005  -0.00813  -0.00001   0.52028
   D46        0.62649  -0.00352  -0.00004   0.04262   0.00007   0.62656
   D47        0.76682   0.00369  -0.00003   0.07516   0.00013   0.76695
   D48       -2.62111  -0.00727   0.00005  -0.11497  -0.00020  -2.62131
   D49       -1.27813  -0.01341  -0.00008  -0.03063  -0.00005  -1.27818
   D50       -1.38485  -0.00243  -0.00004  -0.01789  -0.00003  -1.38488
   D51       -1.27865  -0.00156  -0.00003   0.03285   0.00006  -1.27860
   D52       -1.13832   0.00565  -0.00002   0.06540   0.00011  -1.13821
   D53        1.75693  -0.00531   0.00006  -0.12473  -0.00022   1.75672
   D54        3.09991  -0.01145  -0.00007  -0.04039  -0.00007   3.09984
   D55        1.04317  -0.00141   0.00006  -0.03431  -0.00006   1.04311
   D56        3.13752   0.00263   0.00006  -0.05815  -0.00010   3.13742
   D57       -1.06071  -0.00154   0.00001  -0.02500  -0.00004  -1.06075
   D58       -1.04606  -0.00095   0.00005  -0.02145  -0.00004  -1.04610
   D59        1.04829   0.00309   0.00005  -0.04529  -0.00008   1.04821
   D60        3.13324  -0.00108  -0.00001  -0.01214  -0.00002   3.13322
   D61        3.12456  -0.00183   0.00004  -0.01368  -0.00002   3.12453
   D62       -1.06428   0.00222   0.00004  -0.03752  -0.00006  -1.06435
   D63        1.02068  -0.00195  -0.00002  -0.00437  -0.00001   1.02067
   D64       -1.14333   0.00103   0.00009  -0.06384  -0.00011  -1.14344
   D65        3.01254   0.00203   0.00002  -0.03828  -0.00007   3.01247
   D66        0.94564   0.00216   0.00000  -0.00464  -0.00001   0.94563
   D67        3.13728   0.00109   0.00007  -0.07734  -0.00013   3.13715
   D68        1.00996   0.00208   0.00000  -0.05178  -0.00009   1.00987
   D69       -1.05693   0.00222  -0.00002  -0.01814  -0.00003  -1.05696
   D70        2.74887  -0.00818  -0.00007  -0.03059  -0.00005   2.74882
   D71       -1.49925  -0.00794  -0.00006  -0.01770  -0.00003  -1.49928
   D72       -0.48348  -0.00050   0.00000   0.02797   0.00005  -0.48343
   D73        2.67603   0.00043   0.00003  -0.00179   0.00000   2.67603
   D74       -2.98122  -0.00097   0.00010  -0.14371  -0.00025  -2.98147
   D75        3.07610  -0.00762   0.00009  -0.22184  -0.00038   3.07572
   D76        0.16022   0.00139   0.00002  -0.05619  -0.00010   0.16013
   D77       -1.13686   0.00595   0.00012  -0.10988  -0.00019  -1.13705
   D78       -2.09066   0.00273  -0.00012   0.08603   0.00015  -2.09051
   D79        1.03217   0.00177  -0.00016   0.11781   0.00020   1.03237
   D80        0.02405   0.00364  -0.00003   0.03648   0.00006   0.02412
   D81       -3.13630   0.00268  -0.00006   0.06826   0.00012  -3.13618
   D82        2.10710   0.00470   0.00004  -0.00622  -0.00001   2.10709
   D83       -1.05326   0.00374   0.00000   0.02556   0.00004  -1.05321
   D84       -2.89058  -0.00024  -0.00003   0.07891   0.13039  -2.76019
   D85        0.77139  -0.01088   0.00008  -0.17971  -0.00031   0.77108
   D86       -2.16203  -0.00112  -0.00004   0.09190   0.00016  -2.16187
   D87       -2.20002   0.00019   0.00009  -0.03910  -0.00007  -2.20009
   D88        0.88729  -0.00366   0.00000   0.01905   0.00003   0.88733
   D89        2.48669   0.01144   0.00010   0.04433   0.00008   2.48676
   D90        3.14051  -0.00067  -0.00001   0.00314   0.00001   3.14051
   D91        0.01710   0.00028   0.00002  -0.02579  -0.00004   0.01706
         Item               Value     Threshold  Converged?
 Maximum Force            0.300981     0.000450     NO 
 RMS     Force            0.028212     0.000300     NO 
 Maximum Displacement     0.001067     0.001800     YES
 RMS     Displacement     0.000275     0.001200     YES
 Predicted change in Energy=-4.497440D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 20:48:48 2021, MaxMem=  4294967296 cpu:        13.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.371789    5.285384    0.115586
      2          6           0       -9.222650    4.329333   -0.201123
      3          1           0      -11.329863    4.763851   -0.018121
      4          1           0      -10.353694    6.146835   -0.568643
      5          1           0      -10.316401    5.642938    1.155033
      6          6           0       -7.833513    4.970721   -0.083578
      7          8           0       -6.834288    4.311248   -0.333534
      8          8           0       -7.650886    6.231456    0.263132
      9          1           0       -8.395392    6.807839    0.460963
     10          7           0       -9.300854    3.157608    0.682500
     11          1           0       -9.352369    3.987369   -1.235876
     12          1           0       -9.054047    3.425580    1.644396
     13          1           0       -8.719576    2.333600    0.370829
     14          1           0       -3.952984   -0.855818    0.232949
     15          1           0       -6.414502   -0.483928    0.404593
     16          6           0       -3.868989    0.189764   -0.096280
     17          7           0       -6.280462    0.509144    0.181803
     18          1           0       -3.654580    0.818882    0.780033
     19          8           0       -5.882737    2.881025   -0.777166
     20          6           0       -5.177364    0.627767   -0.759329
     21          1           0       -3.024455    0.255497   -0.796897
     22          1           0       -7.145313    0.808813   -0.273611
     23          6           0       -5.105843    2.046558   -1.216120
     24          8           0       -4.201690    2.456704   -2.083292
     25          1           0       -5.359794   -0.016194   -1.639059
     26          1           0       -3.575078    1.821524   -2.445896
     27         29           0       -7.450026    2.651575   -0.189470
     28         17           0       -8.012479    2.147676   -1.791111
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528025   0.000000
     3  H    1.098990   2.159315   0.000000
     4  H    1.100270   2.172014   1.780063   0.000000
     5  H    1.100619   2.181974   1.782186   1.796208   0.000000
     6  C    2.565448   1.534567   3.503076   2.823091   2.854955
     7  O    3.696561   2.392097   4.529296   3.976289   4.014267
     8  O    2.884464   2.510786   3.970873   2.829166   2.871726
     9  H    2.518591   2.695498   3.608119   2.309104   2.351383
    10  N    2.448617   1.469641   2.681001   3.407244   2.726075
    11  H    2.133193   1.097488   2.448742   2.472073   3.063775
    12  H    2.744554   2.061829   3.119979   3.740569   2.598017
    13  H    3.392342   2.136156   3.587617   4.253670   3.757199
    14  H    8.884210   7.405645   9.276964   9.520965   9.142053
    15  H    7.002043   5.605360   7.202683   7.773766   7.302497
    16  C    8.264178   6.768212   8.751743   8.818232   8.536510
    17  N    6.289341   4.837039   6.605978   6.995566   6.602410
    18  H    8.093950   6.655023   8.666591   8.665111   8.233590
    19  O    5.170062   3.685707   5.813120   5.540619   5.569464
    20  C    7.031424   5.511581   7.450492   7.569073   7.431448
    21  H    8.950738   7.441014   9.482170   9.406259   9.273997
    22  H    5.531845   4.088354   5.763511   6.235000   5.955299
    23  C    6.324052   4.815535   6.896181   6.691147   6.760639
    24  O    7.134887   5.679730   7.771660   7.332011   7.617646
    25  H    7.503706   5.989400   7.817800   8.004233   8.025003
    26  H    8.047037   6.574434   8.642226   8.257241   8.544901
    27  Cu   3.945467   2.440738   4.420883   4.559814   4.355691
    28  Cl   4.364292   2.958411   4.581801   4.792597   5.119050
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223043   0.000000
     8  O    1.320232   2.170263   0.000000
     9  H    1.996806   3.049794   0.962104   0.000000
    10  N    2.455065   2.906399   3.513802   3.767377   0.000000
    11  H    2.145156   2.694411   3.190297   3.427845   2.090772
    12  H    2.619744   3.102248   3.427783   3.643353   1.028575
    13  H    2.818866   2.821618   4.043140   4.486874   1.055468
    14  H    7.007657   5.943180   7.994050   8.861073   6.701447
    15  H    5.657305   4.869780   6.829717   7.556254   4.655002
    16  C    6.210890   5.082904   7.136803   8.037273   6.238569
    17  N    4.731603   3.876634   5.884686   6.650145   4.048188
    18  H    5.953745   4.852545   6.747860   7.644915   6.112247
    19  O    2.941670   1.774203   3.928608   4.823512   3.727016
    20  C    5.135467   4.061371   6.210078   7.073762   5.047984
    21  H    6.772680   5.583784   7.631488   8.565183   7.071354
    22  H    4.222702   3.516728   5.472545   6.171759   3.328264
    23  C    4.156148   2.982499   5.116523   6.025242   4.736804
    24  O    4.848637   3.664909   5.625959   6.556886   5.843145
    25  H    5.779976   4.754501   6.921023   7.758374   5.567280
    26  H    5.799333   4.613378   6.587757   7.519881   6.660067
    27  Cu   2.353022   1.776063   3.613965   4.311764   2.107597
    28  Cl   3.304131   2.862465   4.585621   5.189950   2.966247
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.949674   0.000000
    13  H    2.391000   1.710632   0.000000
    14  H    7.400491   6.807598   5.736881   0.000000
    15  H    5.595954   4.877352   3.640463   2.495362   0.000000
    16  C    6.766678   6.354941   5.323760   1.099404   2.680367
    17  N    4.852265   4.282237   3.051827   2.698683   1.026544
    18  H    6.824075   6.057742   5.302453   1.786887   3.074969
    19  O    3.670526   4.027121   3.108894   4.325306   3.605860
    20  C    5.380027   5.351105   4.090769   2.164427   2.030046
    21  H    7.359488   7.236388   6.173856   1.777012   3.671885
    22  H    3.987514   3.764237   2.284421   3.635734   1.632551
    23  C    4.669060   5.066811   3.957256   3.442771   3.277599
    24  O    5.439719   6.195139   5.142875   4.049645   4.442231
    25  H    5.668485   6.022822   4.566105   2.487669   2.346848
    26  H    6.287458   7.023004   5.887447   3.806203   4.637103
    27  Cu   2.549160   2.556371   1.423658   4.970870   3.355086
    28  Cl   2.342661   3.810592   2.282223   5.440340   3.781532
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.448374   0.000000
    18  H    1.099857   2.710918   0.000000
    19  O    3.429529   2.589136   3.412035   0.000000
    20  C    1.530792   1.454863   2.173714   2.361152   0.000000
    21  H    1.099283   3.409365   1.789181   3.881180   2.185180
    22  H    3.339007   1.022336   3.646298   2.478251   2.035074
    23  C    2.496303   2.386957   2.756443   1.221712   1.492227
    24  O    3.032807   3.639360   3.343713   2.170699   2.459640
    25  H    2.155246   2.106929   3.075242   3.067605   1.105392
    26  H    2.875712   3.993275   3.379087   3.038502   2.614744
    27  Cu   4.346610   2.468955   4.324825   1.689505   3.096051
    28  Cl   4.886141   3.094683   5.231421   2.470159   3.378251
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.190639   0.000000
    23  C    2.777736   2.565108   0.000000
    24  O    2.808203   3.828238   1.318218   0.000000
    25  H    2.497371   2.394403   2.120923   2.766544   0.000000
    26  H    2.339833   4.300115   1.976418   0.963109   2.685778
    27  Cu   5.069106   1.869679   2.629687   3.765132   3.686105
    28  Cl   5.426710   2.201667   2.964688   3.834446   3.426688
                   26         27         28
    26  H    0.000000
    27  Cu   4.560227   0.000000
    28  Cl   4.497294   1.770740   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.87D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.097152   -0.395952    0.079320
      2          6           0        2.572762   -0.322280    0.154606
      3          1           0        4.431784   -1.394437    0.393691
      4          1           0        4.550787    0.344506    0.754991
      5          1           0        4.453376   -0.220668   -0.947199
      6          6           0        1.999664    1.049016   -0.227499
      7          8           0        0.792120    1.238460   -0.185300
      8          8           0        2.756023    2.068211   -0.591057
      9          1           0        3.713959    1.989212   -0.633037
     10          7           0        1.987753   -1.358587   -0.707761
     11          1           0        2.282018   -0.534971    1.191289
     12          1           0        2.132497   -1.115866   -1.696751
     13          1           0        0.967472   -1.557204   -0.524488
     14          1           0       -4.660032   -0.816158   -1.357462
     15          1           0       -2.584967   -2.164864   -1.038194
     16          6           0       -4.077964    0.061191   -1.041008
     17          7           0       -2.058063   -1.307273   -0.836448
     18          1           0       -3.682905    0.563422   -1.936206
     19          8           0       -0.921851    0.844294    0.048656
     20          6           0       -2.931160   -0.382896   -0.129443
     21          1           0       -4.760005    0.747678   -0.519494
     22          1           0       -1.295906   -1.591119   -0.216998
     23          6           0       -2.111792    0.781160    0.318162
     24          8           0       -2.634402    1.784655    0.994605
     25          1           0       -3.360005   -0.874946    0.762673
     26          1           0       -3.570339    1.763110    1.220740
     27         29           0        0.163269   -0.422150   -0.221648
     28         17           0       -0.005144   -0.968277    1.454331
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1376305      0.3660579      0.3299992
 Leave Link  202 at Mon Jul 26 20:48:48 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1711.7179802664 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2036
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     115
 GePol: Fraction of low-weight points (<1% of avg)   =       5.65%
 GePol: Cavity surface area                          =    271.926 Ang**2
 GePol: Cavity volume                                =    285.597 Ang**3
 Leave Link  301 at Mon Jul 26 20:48:48 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.17D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.64D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 20:48:48 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 20:48:49 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000067   -0.000002   -0.000016 Ang=  -0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 Leave Link  401 at Mon Jul 26 20:48:50 2021, MaxMem=  4294967296 cpu:        17.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12435888.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   2018.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.06D-15 for   2018    968.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2031.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-13 for   1320    292.
 E= -2747.17702741762    
 DIIS: error= 4.96D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17702741762     IErMin= 1 ErrMin= 4.96D-05
 ErrMax= 4.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-06 BMatP= 3.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.502 Goal=   None    Shift=    0.000
 Gap=     0.505 Goal=   None    Shift=    0.000
 RMSDP=1.57D-05 MaxDP=1.85D-03              OVMax= 7.75D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  1.00D+00
 E= -2747.17702767267     Delta-E=       -0.000000255045 Rises=F Damp=F
 DIIS: error= 2.58D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17702767267     IErMin= 2 ErrMin= 2.58D-06
 ErrMax= 2.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-08 BMatP= 3.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.146D-01 0.101D+01
 Coeff:     -0.146D-01 0.101D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=1.94D-04 DE=-2.55D-07 OVMax= 2.79D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  1.00D+00  1.06D+00
 E= -2747.17702768090     Delta-E=       -0.000000008236 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17702768090     IErMin= 3 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-08 BMatP= 2.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.983D-02 0.406D+00 0.604D+00
 Coeff:     -0.983D-02 0.406D+00 0.604D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=5.04D-07 MaxDP=2.57D-05 DE=-8.24D-09 OVMax= 1.44D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.32D-07    CP:  1.00D+00  1.07D+00  8.72D-01
 E= -2747.17702768305     Delta-E=       -0.000000002141 Rises=F Damp=F
 DIIS: error= 6.91D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17702768305     IErMin= 4 ErrMin= 6.91D-07
 ErrMax= 6.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-03-0.103D+00 0.274D+00 0.829D+00
 Coeff:     -0.342D-03-0.103D+00 0.274D+00 0.829D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=1.24D-05 DE=-2.14D-09 OVMax= 8.49D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  1.00D+00  1.08D+00  9.72D-01  9.60D-01
 E= -2747.17702768372     Delta-E=       -0.000000000679 Rises=F Damp=F
 DIIS: error= 2.44D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17702768372     IErMin= 5 ErrMin= 2.44D-07
 ErrMax= 2.44D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 2.45D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-03-0.740D-01 0.988D-01 0.402D+00 0.573D+00
 Coeff:      0.416D-03-0.740D-01 0.988D-01 0.402D+00 0.573D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=8.49D-08 MaxDP=6.35D-06 DE=-6.79D-10 OVMax= 3.80D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.26D-08    CP:  1.00D+00  1.08D+00  1.01D+00  9.94D-01  8.61D-01
 E= -2747.17702768389     Delta-E=       -0.000000000161 Rises=F Damp=F
 DIIS: error= 1.95D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.17702768389     IErMin= 6 ErrMin= 1.95D-07
 ErrMax= 1.95D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.29D-11 BMatP= 3.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03 0.630D-02-0.427D-01-0.984D-01 0.133D+00 0.100D+01
 Coeff:      0.173D-03 0.630D-02-0.427D-01-0.984D-01 0.133D+00 0.100D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.83D-08 MaxDP=9.35D-06 DE=-1.61D-10 OVMax= 5.45D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.25D-08    CP:  1.00D+00  1.08D+00  1.00D+00  1.03D+00  1.12D+00
                    CP:  1.37D+00
 E= -2747.17702768397     Delta-E=       -0.000000000087 Rises=F Damp=F
 DIIS: error= 1.37D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.17702768397     IErMin= 7 ErrMin= 1.37D-07
 ErrMax= 1.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-11 BMatP= 7.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-04 0.344D-01-0.646D-01-0.219D+00-0.159D+00 0.562D+00
 Coeff-Com:  0.845D+00
 Coeff:     -0.737D-04 0.344D-01-0.646D-01-0.219D+00-0.159D+00 0.562D+00
 Coeff:      0.845D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=5.01D-08 MaxDP=3.16D-06 DE=-8.73D-11 OVMax= 5.63D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  1.00D+00  1.08D+00  1.01D+00  1.04D+00  1.23D+00
                    CP:  1.80D+00  1.15D+00
 E= -2747.17702768407     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.17702768407     IErMin= 8 ErrMin= 1.13D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-11 BMatP= 4.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-03 0.196D-01-0.215D-01-0.883D-01-0.173D+00-0.213D+00
 Coeff-Com:  0.576D+00 0.900D+00
 Coeff:     -0.142D-03 0.196D-01-0.215D-01-0.883D-01-0.173D+00-0.213D+00
 Coeff:      0.576D+00 0.900D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=5.45D-08 MaxDP=3.39D-06 DE=-9.55D-11 OVMax= 5.75D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.01D-08    CP:  1.00D+00  1.07D+00  1.00D+00  1.06D+00  1.38D+00
                    CP:  2.16D+00  1.68D+00  1.37D+00
 E= -2747.17702768416     Delta-E=       -0.000000000095 Rises=F Damp=F
 DIIS: error= 7.68D-08 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.17702768416     IErMin= 9 ErrMin= 7.68D-08
 ErrMax= 7.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-11 BMatP= 2.99D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.246D-04-0.180D-01 0.424D-01 0.137D+00 0.371D-01-0.616D+00
 Coeff-Com: -0.328D+00 0.499D+00 0.125D+01
 Coeff:     -0.246D-04-0.180D-01 0.424D-01 0.137D+00 0.371D-01-0.616D+00
 Coeff:     -0.328D+00 0.499D+00 0.125D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.17D-08 MaxDP=4.28D-06 DE=-9.55D-11 OVMax= 6.99D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.59D-08    CP:  1.00D+00  1.07D+00  1.01D+00  1.06D+00  1.48D+00
                    CP:  2.55D+00  2.18D+00  2.47D+00  1.66D+00
 E= -2747.17702768410     Delta-E=        0.000000000060 Rises=F Damp=F
 DIIS: error= 4.23D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 9 EnMin= -2747.17702768416     IErMin=10 ErrMin= 4.23D-08
 ErrMax= 4.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.479D-04-0.158D-01 0.266D-01 0.940D-01 0.890D-01-0.172D+00
 Coeff-Com: -0.419D+00-0.120D+00 0.519D+00 0.999D+00
 Coeff:      0.479D-04-0.158D-01 0.266D-01 0.940D-01 0.890D-01-0.172D+00
 Coeff:     -0.419D+00-0.120D+00 0.519D+00 0.999D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.79D-08 MaxDP=2.53D-06 DE= 6.00D-11 OVMax= 3.95D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.10D-08    CP:  1.00D+00  1.07D+00  1.01D+00  1.07D+00  1.52D+00
                    CP:  2.72D+00  2.51D+00  3.00D+00  2.13D+00  1.39D+00
 E= -2747.17702768417     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 2.37D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.17702768417     IErMin=11 ErrMin= 2.37D-08
 ErrMax= 2.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 3.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.199D-04-0.335D-03-0.204D-02-0.639D-02 0.179D-01 0.106D+00
 Coeff-Com: -0.678D-01-0.105D+00-0.187D+00 0.314D+00 0.931D+00
 Coeff:      0.199D-04-0.335D-03-0.204D-02-0.639D-02 0.179D-01 0.106D+00
 Coeff:     -0.678D-01-0.105D+00-0.187D+00 0.314D+00 0.931D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.61D-08 MaxDP=1.82D-06 DE=-6.82D-11 OVMax= 1.15D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.00D+00  1.07D+00  1.01D+00  1.07D+00  1.52D+00
                    CP:  2.77D+00  2.51D+00  3.00D+00  2.33D+00  1.68D+00
                    CP:  1.56D+00
 E= -2747.17702768416     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.17702768417     IErMin=12 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-13 BMatP= 1.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.563D-02-0.960D-02-0.355D-01-0.263D-01 0.851D-01
 Coeff-Com:  0.128D+00 0.419D-01-0.252D+00-0.289D+00 0.193D+00 0.116D+01
 Coeff:     -0.132D-04 0.563D-02-0.960D-02-0.355D-01-0.263D-01 0.851D-01
 Coeff:      0.128D+00 0.419D-01-0.252D+00-0.289D+00 0.193D+00 0.116D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=1.25D-06 DE= 1.36D-11 OVMax= 1.12D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.31D-09    CP:  1.00D+00  1.07D+00  1.01D+00  1.07D+00  1.52D+00
                    CP:  2.81D+00  2.51D+00  3.00D+00  2.43D+00  2.00D+00
                    CP:  2.14D+00  1.58D+00
 E= -2747.17702768415     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 1.37D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=11 EnMin= -2747.17702768417     IErMin=13 ErrMin= 1.37D-08
 ErrMax= 1.37D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 4.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.685D-05 0.157D-04 0.121D-02 0.301D-02-0.407D-02-0.493D-01
 Coeff-Com:  0.413D-01 0.254D-01 0.725D-01-0.115D+00-0.326D+00-0.714D-01
 Coeff-Com:  0.142D+01
 Coeff:     -0.685D-05 0.157D-04 0.121D-02 0.301D-02-0.407D-02-0.493D-01
 Coeff:      0.413D-01 0.254D-01 0.725D-01-0.115D+00-0.326D+00-0.714D-01
 Coeff:      0.142D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=1.13D-06 DE= 8.19D-12 OVMax= 1.13D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.34D-09    CP:  1.00D+00  1.07D+00  1.02D+00  1.07D+00  1.52D+00
                    CP:  2.84D+00  2.54D+00  3.00D+00  2.49D+00  2.19D+00
                    CP:  2.63D+00  2.13D+00  2.06D+00
 E= -2747.17702768426     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.17702768426     IErMin=14 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 2.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.775D-05-0.347D-02 0.603D-02 0.222D-01 0.175D-01-0.637D-01
 Coeff-Com: -0.500D-01-0.507D-01 0.166D+00 0.163D+00-0.110D+00-0.788D+00
 Coeff-Com:  0.901D-01 0.160D+01
 Coeff:      0.775D-05-0.347D-02 0.603D-02 0.222D-01 0.175D-01-0.637D-01
 Coeff:     -0.500D-01-0.507D-01 0.166D+00 0.163D+00-0.110D+00-0.788D+00
 Coeff:      0.901D-01 0.160D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=1.60D-06 DE=-1.11D-10 OVMax= 1.40D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.70D-09    CP:  1.00D+00  1.07D+00  1.02D+00  1.07D+00  1.52D+00
                    CP:  2.88D+00  2.57D+00  3.00D+00  2.59D+00  2.41D+00
                    CP:  3.00D+00  2.78D+00  3.00D+00  2.07D+00
 E= -2747.17702768417     Delta-E=        0.000000000093 Rises=F Damp=F
 DIIS: error= 6.20D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.17702768426     IErMin=15 ErrMin= 6.20D-09
 ErrMax= 6.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-14 BMatP= 1.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.386D-05-0.119D-03-0.537D-03-0.613D-03 0.383D-02 0.152D-01
 Coeff-Com:  0.390D-02-0.491D-01-0.153D-01 0.519D-01 0.204D+00-0.489D-01
 Coeff-Com: -0.724D+00 0.173D+00 0.139D+01
 Coeff:      0.386D-05-0.119D-03-0.537D-03-0.613D-03 0.383D-02 0.152D-01
 Coeff:      0.390D-02-0.491D-01-0.153D-01 0.519D-01 0.204D+00-0.489D-01
 Coeff:     -0.724D+00 0.173D+00 0.139D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=9.24D-09 MaxDP=9.12D-07 DE= 9.28D-11 OVMax= 1.02D-06

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17702768     A.U. after   15 cycles
            NFock= 15  Conv=0.92D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741386517319D+03 PE=-9.930473001975D+03 EE= 2.730191476705D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 20:51:08 2021, MaxMem=  4294967296 cpu:      2192.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76731265D+02


 **** Warning!!: The largest beta MO coefficient is  0.76222133D+02

 Leave Link  801 at Mon Jul 26 20:51:08 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 20:51:09 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 20:51:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     198
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 20:55:45 2021, MaxMem=  4294967296 cpu:      4404.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.35D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.21D+00 4.59D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.25D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 5.00D-03 9.11D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.48D-05 9.13D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.53D-07 5.53D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.30D-09 4.08D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.08D-11 4.72D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.62D-13 3.78D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 6.01D-15 4.63D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 2.86D-16 1.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:14:18 2021, MaxMem=  4294967296 cpu:     17805.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     198
 Leave Link  701 at Mon Jul 26 21:14:26 2021, MaxMem=  4294967296 cpu:       127.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:14:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:18:08 2021, MaxMem=  4294967296 cpu:      3545.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.72496458D-02-4.07224336D-01-1.27140618D+00
 Polarizability= 1.97718773D+02-1.60348950D+00 1.48318349D+02
                -8.10469185D+00-5.58496324D-01 1.39529259D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002560887    0.002870425    0.004059528
      2        6          -0.025439298    0.021727909    0.003300785
      3        1           0.009743475    0.004476004    0.001035340
      4        1          -0.000821440   -0.007533285    0.006000650
      5        1          -0.002170799   -0.002138163   -0.008614650
      6        6          -0.004980860    0.052451359   -0.001154774
      7        8          -0.072796270    0.198074398    0.058861547
      8        8           0.002436529   -0.008933522   -0.004225447
      9        1          -0.005080082   -0.010514518   -0.003239707
     10        7           0.014245936    0.005548890    0.011364447
     11        1           0.004159541    0.006280493    0.011091519
     12        1          -0.005590338   -0.010683892   -0.011163537
     13        1          -0.090880811   -0.009563366    0.037801921
     14        1           0.000001065    0.009730179   -0.003450885
     15        1           0.001551669    0.016383973    0.001164383
     16        6           0.008243984   -0.000212685    0.003151593
     17        7          -0.007407077   -0.015136714    0.003157740
     18        1          -0.001720871   -0.005808615   -0.007512014
     19        8           0.196285269   -0.101551799   -0.070597659
     20        6           0.000703455   -0.020114488   -0.005513977
     21        1          -0.006879222   -0.001585113    0.006709228
     22        1           0.014648693   -0.032887492    0.001952176
     23        6           0.025036380   -0.010500612   -0.011139960
     24        8          -0.011918082    0.003129879    0.009796984
     25        1           0.005036303    0.008806697    0.002984436
     26        1          -0.006531135   -0.004445573    0.006986736
     27       29           0.075054796    0.015317218    0.217980232
     28       17          -0.112369923   -0.103187589   -0.260786632
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.260786632 RMS     0.056227695
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 21:18:08 2021, MaxMem=  4294967296 cpu:         4.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.300938881 RMS     0.028207669
 Search for a local minimum.
 Step number  12 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28208D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.49D-05 DEPred=-4.50D-05 R= 9.99D-01
 TightC=F SS=  1.41D+00  RLast= 2.26D-01 DXNew= 8.4853D-01 6.7671D-01
 Trust test= 9.99D-01 RLast= 2.26D-01 DXMaxT set to 6.77D-01
 ITU=  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---  -17.28829  -5.04015  -3.73923  -2.19079  -1.64372
     Eigenvalues ---   -1.12816  -0.78463  -0.56221  -0.46359  -0.42242
     Eigenvalues ---   -0.31613  -0.25184  -0.15652  -0.13563  -0.09625
     Eigenvalues ---   -0.06454  -0.04279  -0.04029  -0.01457  -0.00856
     Eigenvalues ---    0.00637   0.01242   0.02939   0.03231   0.04825
     Eigenvalues ---    0.04970   0.06054   0.06773   0.07736   0.08747
     Eigenvalues ---    0.10656   0.12073   0.12809   0.13145   0.13724
     Eigenvalues ---    0.13808   0.15021   0.15721   0.16658   0.18228
     Eigenvalues ---    0.18492   0.19825   0.20889   0.22773   0.23502
     Eigenvalues ---    0.24040   0.24775   0.25895   0.27145   0.28572
     Eigenvalues ---    0.29221   0.30561   0.31555   0.31770   0.33737
     Eigenvalues ---    0.34215   0.36050   0.37506   0.39661   0.40375
     Eigenvalues ---    0.41637   0.42926   0.43811   0.45675   0.46710
     Eigenvalues ---    0.51587   0.55200   0.57709   0.65406   0.89192
     Eigenvalues ---    0.96837   1.07676   1.19507   1.75330   3.04641
     Eigenvalues ---    5.12368   6.59794  14.93231
 Eigenvalue     1 is  -1.73D+01 should be greater than     0.000000 Eigenvector:
                          A43       A42       D79       D10       A41
   1                    0.36604  -0.23569   0.21310  -0.20358  -0.19694
                          R23       A8        D12       R29       A38
   1                   -0.19382  -0.19093  -0.18887  -0.15407   0.15250
 Eigenvalue     2 is  -5.04D+00 should be greater than     0.000000 Eigenvector:
                          A43       R5        A3        A44       A17
   1                   -0.29666   0.24917   0.21885   0.18323  -0.17491
                          R25       R23       A14       D80       R6
   1                   -0.15839   0.15666   0.15096   0.14334   0.14298
 Eigenvalue     3 is  -3.74D+00 should be greater than     0.000000 Eigenvector:
                          A43       D78       D79       D82       A44
   1                   -0.30413   0.23863   0.22073   0.21156   0.20079
                          D83       D21       A7        A39       R5
   1                    0.19366   0.19190  -0.17735   0.15766  -0.14440
 Eigenvalue     4 is  -2.19D+00 should be greater than     0.000000 Eigenvector:
                          A43       D11       D78       D10       D12
   1                    0.30385   0.26204   0.23845   0.23011   0.22875
                          A19       A8        D80       A44       R16
   1                    0.21707   0.19807   0.17250  -0.15689   0.15388
 Eigenvalue     5 is  -1.64D+00 should be greater than     0.000000 Eigenvector:
                          D78       A19       A41       A34       A35
   1                    0.27726  -0.27143   0.19811  -0.19356  -0.18892
                          D79       R29       A63       D82       A42
   1                    0.18577  -0.18075  -0.17767   0.16850   0.16323
 Eigenvalue     6 is  -1.13D+00 should be greater than     0.000000 Eigenvector:
                          R6        R5        A19       R25       D43
   1                    0.27205   0.25523  -0.25407  -0.19685  -0.18925
                          A10       A41       R4        D75       D78
   1                   -0.16945  -0.16507  -0.16335   0.13980   0.13468
 Eigenvalue     7 is  -7.85D-01 should be greater than     0.000000 Eigenvector:
                          R5        R16       D72       D43       A19
   1                    0.23657   0.23348   0.23029   0.21473  -0.18991
                          D80       D11       R4        D17       R29
   1                   -0.18886   0.18629  -0.18341   0.17685  -0.17137
 Eigenvalue     8 is  -5.62D-01 should be greater than     0.000000 Eigenvector:
                          R16       A19       R17       R6        R8
   1                    0.31661   0.30462   0.29803   0.22078   0.20187
                          A3        R20       D29       D11       R4
   1                   -0.19565  -0.15543   0.15451  -0.15059  -0.14272
 Eigenvalue     9 is  -4.64D-01 should be greater than     0.000000 Eigenvector:
                          A19       D40       D32       D38       D41
   1                    0.27103  -0.21282   0.20498  -0.20473  -0.20048
                          A17       A14       D39       D37       A12
   1                    0.17262  -0.16969  -0.15368   0.15269  -0.15005
 Eigenvalue    10 is  -4.22D-01 should be greater than     0.000000 Eigenvector:
                          A17       D79       D31       D70       D44
   1                    0.21747  -0.19411  -0.18296  -0.17802   0.16823
                          D14       D32       D29       A35       A41
   1                   -0.16792  -0.16788   0.16553   0.16009  -0.15907
 Eigenvalue    11 is  -3.16D-01 should be greater than     0.000000 Eigenvector:
                          A37       D67       D82       A19       R16
   1                   -0.29414   0.23981   0.22952  -0.20507   0.19873
                          A8        A39       R17       D21       D64
   1                   -0.19355   0.18594   0.16651  -0.15044   0.14876
 Eigenvalue    12 is  -2.52D-01 should be greater than     0.000000 Eigenvector:
                          D36       D90       D88       D87       A33
   1                   -0.29235   0.21886  -0.21533  -0.20621   0.20470
                          D86       D40       D85       D39       D14
   1                   -0.18855   0.18704  -0.18218   0.17796  -0.16497
 Eigenvalue    13 is  -1.57D-01 should be greater than     0.000000 Eigenvector:
                          R5        R25       R4        R29       R9
   1                    0.32059   0.26244  -0.20046   0.19419  -0.18698
                          R23       R3        A1        D47       D32
   1                   -0.17359   0.16355   0.16300   0.16121   0.15627
 Eigenvalue    14 is  -1.36D-01 should be greater than     0.000000 Eigenvector:
                          R23       D44       R29       D28       R25
   1                    0.28189  -0.24032  -0.22535   0.22330  -0.20823
                          D52       D59       D79       D43       D29
   1                    0.20493  -0.16511   0.15674  -0.15262   0.15065
 Eigenvalue    15 is  -9.62D-02 should be greater than     0.000000 Eigenvector:
                          D41       A30       A28       D36       A31
   1                   -0.28534  -0.25620   0.22694  -0.19418   0.19123
                          D55       D56       D67       D60       D70
   1                    0.19116   0.18064  -0.17334  -0.16089  -0.16043
 Eigenvalue    16 is  -6.45D-02 should be greater than     0.000000 Eigenvector:
                          D25       D19       A11       D90       D27
   1                    0.26078   0.19981   0.18353   0.17972   0.15977
                          D59       A28       R10       D73       D56
   1                   -0.15158   0.15004  -0.14834  -0.14488  -0.14356
 Eigenvalue    17 is  -4.28D-02 should be greater than     0.000000 Eigenvector:
                          D56       D55       D62       D61       A25
   1                   -0.28402  -0.26309  -0.22224  -0.20131  -0.19568
                          D57       R23       R27       A59       D44
   1                   -0.18111  -0.16746  -0.15648   0.15391  -0.15143
 Eigenvalue    18 is  -4.03D-02 should be greater than     0.000000 Eigenvector:
                          D32       D31       D62       D30       D9
   1                   -0.23263  -0.21716  -0.19924  -0.19688   0.17617
                          A37       A1        D82       A28       D41
   1                    0.17258   0.17062  -0.17061   0.16980   0.15899
 Eigenvalue    19 is  -1.46D-02 should be greater than     0.000000 Eigenvector:
                          D61       D63       D23       D62       A23
   1                    0.27736   0.26754   0.25444   0.21943  -0.19115
                          D55       D57       R23       D5        D20
   1                    0.18495   0.17513  -0.16949   0.16903   0.16758
 Eigenvalue    20 is  -8.56D-03 should be greater than     0.000000 Eigenvector:
                          A59       D4        D32       D42       D54
   1                   -0.21329   0.19957   0.19726  -0.19217  -0.17291
                          A54       D8        A6        D30       D9
   1                    0.17250  -0.17044   0.16865   0.16317  -0.15546
 RFO step:  Lambda=-1.72882968D+01 EMin=-1.72882923D+01
 I=     1 Eig=   -1.73D+01 Dot1= -5.30D-03
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -5.04D+00 Dot1= -6.68D-03
 I=     2 Stepn= -3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -3.74D+00 Dot1=  3.91D-03
 I=     3 Stepn=  1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  1.59D-02.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.03D-02.
 Quintic linear search produced a step of  0.00591.
 Iteration  1 RMS(Cart)=  0.00199765 RMS(Int)=  0.04216955
 SLEqS3 Cycle:   107 Max:0.394281E-01 RMS:0.792390E-02 Conv:0.865024E-02
 Iteration  2 RMS(Cart)=  0.00162581 RMS(Int)=  0.39426816
 New curvilinear step failed, DQL= 5.40D+00 SP=-1.06D-01.
 ITry= 1 IFail=1 DXMaxC= 1.36D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00102803 RMS(Int)=  0.02106686
 SLEqS3 Cycle:   108 Max:0.197637E-01 RMS: 274.628     Conv:0.202027E-02
 Iteration  2 RMS(Cart)=  0.00017712 RMS(Int)=  0.39447528
 Iteration  3 RMS(Cart)=  0.06388665 RMS(Int)=  0.39281557
 Iteration  4 RMS(Cart)=  0.00024827 RMS(Int)=  0.39274927
 Iteration  5 RMS(Cart)=  0.00024281 RMS(Int)=  0.39268269
 Iteration  6 RMS(Cart)=  0.00023748 RMS(Int)=  0.39261573
 Iteration  7 RMS(Cart)=  0.00023233 RMS(Int)=  0.39254832
 Iteration  8 RMS(Cart)=  0.00022724 RMS(Int)=  0.39248028
 Iteration  9 RMS(Cart)=  0.00022227 RMS(Int)=  0.39241141
 Iteration 10 RMS(Cart)=  0.00021740 RMS(Int)=  0.39234140
 Iteration 11 RMS(Cart)=  0.00021258 RMS(Int)=  0.39226978
 Iteration 12 RMS(Cart)=  0.00020798 RMS(Int)=  0.39219577
 Iteration 13 RMS(Cart)=  0.00020346 RMS(Int)=  0.39211787
 Iteration 14 RMS(Cart)=  0.00019906 RMS(Int)=  0.39203271
 Iteration 15 RMS(Cart)=  0.00019622 RMS(Int)=  0.39183805
 Iteration 16 RMS(Cart)=  0.00006029 RMS(Int)=  0.39180547
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.39D-01.
 ITry= 2 IFail=1 DXMaxC= 3.11D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00052208 RMS(Int)=  0.01052837
 SLEqS3 Cycle:   172 Max:0.989372E-02 RMS:0.199438E-02 Conv:0.410697E-03
 Iteration  2 RMS(Cart)=  0.00002163 RMS(Int)=  0.01052253
 SLEqS3 Cycle:    97 Max:0.980646E-02 RMS:0.199365E-02 Conv:0.139586E-02
 New curvilinear step failed:  FormB failed.
 ITry= 3 IFail=2 DXMaxC= 2.46D-03 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01712656 RMS(Int)=  0.00126557
 SLEqS3 Cycle:    97 Max:0.132171E-02 RMS: 22.1983     Conv:0.163614E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-2.99D-02.
 ITry= 4 IFail=1 DXMaxC= 7.16D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00857257 RMS(Int)=  0.00063200
 SLEqS3 Cycle:   103 Max:0.958436E-03 RMS:0.266293E-03 Conv:0.102303E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.08D-02.
 ITry= 5 IFail=1 DXMaxC= 3.58D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:   107 Max:0.123985E-02 RMS:0.250021E-03 Conv:0.100678E-02
 Iteration  1 RMS(Cart)=  0.00044901 RMS(Int)=  0.39570574
 Iteration  2 RMS(Cart)=  0.00896547 RMS(Int)=  0.39213074
 Iteration  3 RMS(Cart)=  0.00768429 RMS(Int)=  0.38520219
 Iteration  4 RMS(Cart)=  0.00200683 RMS(Int)=  0.37495006
 Iteration  5 RMS(Cart)=  0.00005315 RMS(Int)=  0.37276379
 Iteration  6 RMS(Cart)=  0.00004952 RMS(Int)=  0.37078380
 Iteration  7 RMS(Cart)=  0.00005276 RMS(Int)=  0.36868070
 Iteration  8 RMS(Cart)=  0.00004520 RMS(Int)=  0.36633276
 Iteration  9 RMS(Cart)=  0.00005912 RMS(Int)=  0.36118380
 Iteration 10 RMS(Cart)=  0.00001537 RMS(Int)=  0.35892979
 Iteration 11 RMS(Cart)=  0.00044809 RMS(Int)=  0.35531522
 Iteration 12 RMS(Cart)=  0.00015220 RMS(Int)=  0.35270868
 Iteration 13 RMS(Cart)=  0.00026751 RMS(Int)=  0.34960630
 Iteration 14 RMS(Cart)=  0.00016741 RMS(Int)=  0.34687124
 Iteration 15 RMS(Cart)=  0.00016777 RMS(Int)=  0.34408534
 Iteration 16 RMS(Cart)=  0.00013577 RMS(Int)=  0.34140385
 Iteration 17 RMS(Cart)=  0.00011886 RMS(Int)=  0.33878859
 Iteration 18 RMS(Cart)=  0.00010227 RMS(Int)=  0.33629298
 Iteration 19 RMS(Cart)=  0.00009349 RMS(Int)=  0.33385892
 Iteration 20 RMS(Cart)=  0.00010172 RMS(Int)=  0.33088145
 New curvilinear step failed:  FormB failed.
 ITry= 6 IFail=2 DXMaxC= 2.51D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00213384 RMS(Int)=  0.00015882
 SLEqS3 Cycle:   791 Max:0.263092E-03 RMS:0.517100E-04 Conv:0.310935E-05
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.43D-02.
 ITry= 7 IFail=1 DXMaxC= 8.91D-03 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00001564 RMS(Int)=  0.00032908
 SLEqS3 Cycle:   150 Max:0.309566E-03 RMS:0.623871E-04 Conv:0.249660E-04
 New curvilinear step failed, DQL= 5.44D+00 SP=-2.76D-03.
 ITry= 8 IFail=1 DXMaxC= 6.93D-05 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00000813 RMS(Int)=  0.00016426
 SLEqS3 Cycle:    75 Max:0.291297E-03 RMS: 4.31915     Conv:0.318516E-04
 Iteration  2 RMS(Cart)=  0.00054803 RMS(Int)=  0.00002874
 SLEqS3 Cycle:   841 Max:0.110466E-03 RMS:0.152268E-04 Conv:0.127170E-05
 SLEqS3 Cycle:   841 Max:0.505535E-04 RMS:0.920674E-05 Conv:0.127170E-05
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002874
 ITry= 9 IFail=0 DXMaxC= 2.55D-03 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88755  -0.00409   0.00000   0.01355   0.00009   2.88764
    R2        2.07679  -0.01075   0.00000  -0.01842  -0.00007   2.07672
    R3        2.07921  -0.00964   0.00000   0.00599   0.00002   2.07922
    R4        2.07987  -0.00893   0.00000   0.01540   0.00008   2.07995
    R5        2.89991   0.00491   0.00000  -0.12066  -0.00046   2.89945
    R6        2.77722   0.01214   0.00000  -0.01228  -0.00007   2.77715
    R7        2.07395  -0.01291   0.00000  -0.00076  -0.00002   2.07393
    R8        2.31122  -0.00781   0.00000   0.05818   0.00018   2.31140
    R9        2.49488  -0.02089   0.00000  -0.04441  -0.00016   2.49472
   R10        4.44657   0.05025   0.00000  -0.00118   0.00000   4.44657
   R11        3.35276   0.15374   0.00000   0.05343   0.00016   3.35292
   R12        3.35627   0.06357   0.00000  -0.01342  -0.00004   3.35624
   R13        1.81811  -0.00304   0.00000   0.04462   0.00018   1.81830
   R14        1.94372  -0.01456   0.00000   0.00738   0.00005   1.94377
   R15        1.99454  -0.01017   0.00000   0.03719   0.00016   1.99471
   R16        3.98278   0.03266   0.00000   0.06261   0.00026   3.98305
   R17        2.69032   0.07405   0.00000   0.04868   0.00021   2.69053
   R18        2.07757  -0.01028   0.00000   0.00954   0.00004   2.07761
   R19        1.93989  -0.01580   0.00000  -0.00255  -0.00001   1.93988
   R20        2.07843  -0.00965   0.00000  -0.01969  -0.00006   2.07837
   R21        2.89278  -0.00141   0.00000   0.02475   0.00011   2.89288
   R22        2.07734  -0.00966   0.00000   0.01043   0.00003   2.07738
   R23        2.74929   0.01438   0.00000   0.07079   0.00023   2.74952
   R24        1.93193   0.00683   0.00000   0.00749   0.00007   1.93200
   R25        2.30870   0.01067   0.00000   0.06467   0.00018   2.30889
   R26        3.19270   0.10444   0.00000  -0.01516  -0.00006   3.19264
   R27        2.81990   0.00894   0.00000   0.04098   0.00013   2.82003
   R28        2.08889  -0.00833   0.00000   0.01505   0.00004   2.08893
   R29        3.53318   0.03574   0.00000   0.05667   0.00000   3.53318
   R30        2.49107  -0.02411   0.00000  -0.00415  -0.00004   2.49103
   R31        1.82001  -0.00395   0.00000   0.00432   0.00001   1.82002
   R32        3.34621   0.30094   0.00000  -0.01884  -0.00009   3.34613
    A1        1.91079  -0.00188   0.00000   0.04215   0.00017   1.91096
    A2        1.92688   0.00054   0.00000  -0.01885  -0.00005   1.92683
    A3        1.94031   0.00295   0.00000  -0.01475  -0.00006   1.94025
    A4        1.88623   0.00005   0.00000  -0.01825  -0.00008   1.88616
    A5        1.88908  -0.00061   0.00000  -0.00092  -0.00001   1.88907
    A6        1.90936  -0.00115   0.00000   0.01088   0.00003   1.90939
    A7        1.98601  -0.00283   0.00000  -0.11357  -0.00044   1.98557
    A8        1.91156   0.00228   0.00000   0.11232   0.00041   1.91197
    A9        1.87704   0.00149   0.00000  -0.01920  -0.00005   1.87699
   A10        1.91277   0.00176   0.00000  -0.01412  -0.00005   1.91272
   A11        1.88541  -0.00006   0.00000   0.03901   0.00015   1.88555
   A12        1.88827  -0.00277   0.00000  -0.00143  -0.00001   1.88826
   A13        2.09272   0.01339   0.00000   0.02341   0.00011   2.09283
   A14        2.14654  -0.00608   0.00000  -0.08095  -0.00033   2.14622
   A15        1.29963   0.00366   0.00000   0.02715   0.00011   1.29974
   A16        2.04380  -0.00730   0.00000   0.05649   0.00021   2.04402
   A17        2.76646   0.00261   0.00000   0.07305   0.00028   2.76674
   A18        2.74907   0.00008   0.00000  -0.03112  -0.00010   2.74897
   A19        2.11653  -0.02130   0.00000  -0.00196   0.00000   2.11653
   A20        1.91962  -0.00360   0.00000  -0.00457  -0.00002   1.91959
   A21        1.99939   0.02885   0.00000   0.01400   0.00006   1.99946
   A22        1.46655   0.00809   0.00000  -0.00686  -0.00002   1.46654
   A23        1.92559  -0.00473   0.00000  -0.01520  -0.00006   1.92553
   A24        1.81187  -0.00171   0.00000   0.00893   0.00002   1.81189
   A25        1.89684   0.00030   0.00000   0.00583   0.00002   1.89685
   A26        1.91403  -0.00182   0.00000  -0.01509  -0.00005   1.91398
   A27        1.88223  -0.00028   0.00000  -0.00995  -0.00004   1.88219
   A28        1.92630   0.00052   0.00000   0.04875   0.00018   1.92648
   A29        1.90057  -0.00053   0.00000  -0.01054  -0.00004   1.90053
   A30        1.94278   0.00177   0.00000  -0.01982  -0.00007   1.94272
   A31        1.89470  -0.00246   0.00000  -0.00134  -0.00002   1.89469
   A32        1.84396  -0.00347   0.00000   0.01024   0.00004   1.84400
   A33        1.90641   0.01025   0.00000  -0.03131  -0.00007   1.90634
   A34        2.24225  -0.00016   0.00000  -0.03293  -0.00010   2.24215
   A35        1.92253  -0.00028   0.00000  -0.00058  -0.00001   1.92252
   A36        1.94300  -0.00323   0.00000   0.08343   0.00031   1.94331
   A37        1.89556   0.00125   0.00000  -0.07643  -0.00027   1.89530
   A38        1.88797   0.00500   0.00000  -0.08801  -0.00034   1.88764
   A39        1.92005  -0.00037   0.00000   0.09708   0.00036   1.92041
   A40        1.89461  -0.00242   0.00000  -0.01309  -0.00004   1.89456
   A41        1.98966   0.00760   0.00000   0.13378   0.00045   1.99011
   A42        2.10476  -0.00117   0.00000   0.10734   0.00035   2.10511
   A43        2.04880   0.00128   0.00000  -0.15384  -0.00057   2.04822
   A44        2.12948  -0.00012   0.00000   0.04602   0.00022   2.12970
   A45        2.08142  -0.01780   0.00000   0.02761   0.00010   2.08152
   A46        1.16104  -0.00851   0.00000  -0.04621  -0.00018   1.16086
   A47        1.62792  -0.00996   0.00000  -0.04078  -0.00016   1.62776
   A48        1.60379   0.01580   0.00000   0.04029   0.00012   1.60391
   A49        3.14159   0.00382   0.00000  -0.00303   0.00000   3.14159
   A50        1.84358   0.00591   0.00000   0.00067   0.00001   1.84359
   A51        1.68469  -0.01756   0.00000  -0.03062  -0.00014   1.68455
   A52        2.15292  -0.01928   0.00000  -0.02781  -0.00012   2.15280
   A53        2.60776   0.00521   0.00000  -0.01432  -0.00005   2.60770
   A54        1.87829   0.01443   0.00000   0.02474   0.00010   1.87840
   A55        2.75435   0.00681   0.00000  -0.00572  -0.00006   2.75428
   A56        1.98055   0.01165   0.00000   0.04371   0.00018   1.98073
   A57        1.73514  -0.00732   0.00000  -0.01880  -0.00006   1.73508
   A58        1.51368   0.01319   0.00000   0.03822   0.00016   1.51383
   A59        1.57996  -0.00751   0.00000   0.00209   0.00000   1.57997
   A60        1.53780  -0.01914   0.00000  -0.03765  -0.00012   1.53768
   A61        1.58947   0.00929   0.00000   0.02162   0.00011   1.58958
   A62        1.29802  -0.00397   0.00000  -0.00220  -0.00001   1.29800
   A63        3.32413  -0.02518   0.00000  -0.03806  -0.00011   3.32402
   A64        3.23171   0.00584   0.00000  -0.00049  -0.00004   3.23167
   A65        3.07759  -0.00036   0.00000  -0.05861  -0.00019   3.07740
   A66        3.08742  -0.00410   0.00000  -0.02455  -0.00011   3.08731
    D1        3.11317  -0.00115   0.00000  -0.00463   0.00000   3.11317
    D2       -1.02263   0.00086   0.00000  -0.01867  -0.00006  -1.02269
    D3        1.02560  -0.00037   0.00000   0.02941   0.00012   1.02572
    D4        1.03869  -0.00038   0.00000   0.00315   0.00002   1.03871
    D5       -3.09711   0.00164   0.00000  -0.01089  -0.00005  -3.09715
    D6       -1.04888   0.00041   0.00000   0.03719   0.00013  -1.04875
    D7       -1.08372  -0.00128   0.00000   0.01221   0.00005  -1.08367
    D8        1.06367   0.00074   0.00000  -0.00183  -0.00001   1.06366
    D9        3.11189  -0.00049   0.00000   0.04625   0.00017   3.11206
   D10       -3.12124  -0.00489   0.00000   0.10579   0.00036  -3.12089
   D11        0.00321  -0.00373   0.00000   0.03113   0.00010   0.00330
   D12        2.90298  -0.00193   0.00000   0.09336   0.00033   2.90330
   D13        1.01522  -0.00719   0.00000   0.05077   0.00016   1.01538
   D14       -2.14352  -0.00603   0.00000  -0.02388  -0.00010  -2.14362
   D15        0.75625  -0.00422   0.00000   0.03835   0.00013   0.75638
   D16       -1.03842  -0.00481   0.00000   0.03798   0.00012  -1.03830
   D17        2.08603  -0.00365   0.00000  -0.03668  -0.00014   2.08589
   D18       -1.29739  -0.00185   0.00000   0.02555   0.00009  -1.29729
   D19       -1.23650   0.00322   0.00000   0.04674   0.00020  -1.23631
   D20        2.86621  -0.00953   0.00000   0.06011   0.00025   2.86646
   D21       -3.02643   0.00212   0.00000   0.03952   0.00018  -3.02624
   D22        0.95367   0.00243   0.00000  -0.02924  -0.00011   0.95356
   D23       -1.22680  -0.01032   0.00000  -0.01587  -0.00005  -1.22686
   D24       -0.83625   0.00133   0.00000  -0.03646  -0.00012  -0.83638
   D25        3.00551   0.00176   0.00000   0.00884   0.00004   3.00555
   D26        0.82504  -0.01100   0.00000   0.02221   0.00009   0.82513
   D27        1.21559   0.00066   0.00000   0.00161   0.00002   1.21561
   D28       -0.04770   0.01214   0.00000  -0.01169  -0.00003  -0.04773
   D29        3.11005   0.01105   0.00000   0.05997   0.00022   3.11026
   D30        0.00203  -0.00078   0.00000   0.00872   0.00002   0.00205
   D31        3.12693   0.00054   0.00000  -0.06424  -0.00024   3.12669
   D32       -2.45838  -0.00052   0.00000  -0.03931  -0.00014  -2.45852
   D33       -0.51377   0.00296   0.00000  -0.02574  -0.00008  -0.51386
   D34       -0.47555   0.00038   0.00000  -0.04947  -0.00016  -0.47572
   D35        2.72021   0.00448   0.00000  -0.02492  -0.00006   2.72015
   D36        0.08455   0.00094  -0.00077   0.00123  -0.00074   0.08381
   D37        1.12078  -0.00985   0.00000  -0.05872  -0.00020   1.12057
   D38        2.04758   0.00082   0.00000  -0.01639  -0.00007   2.04750
   D39        2.08579  -0.00176   0.00000  -0.04013  -0.00015   2.08564
   D40       -1.00162   0.00235   0.00000  -0.01558  -0.00005  -1.00167
   D41        2.64589  -0.00119  -0.00077   0.01057  -0.00072   2.64517
   D42       -2.60106  -0.01199   0.00000  -0.04938  -0.00019  -2.60125
   D43       -0.92825   0.01533   0.00000   0.00831   0.00000  -0.92824
   D44        2.23586   0.00976   0.00000  -0.01190  -0.00001   2.23586
   D45        0.52028  -0.00444   0.00000   0.00956   0.00003   0.52031
   D46        0.62656  -0.00352   0.00000   0.01990   0.00007   0.62663
   D47        0.76695   0.00378   0.00000   0.00792   0.00005   0.76700
   D48       -2.62131  -0.00678   0.00000   0.01141   0.00003  -2.62128
   D49       -1.27818  -0.01329   0.00000   0.00439   0.00000  -1.27818
   D50       -1.38488  -0.00258   0.00000   0.01604   0.00006  -1.38482
   D51       -1.27860  -0.00167   0.00000   0.02638   0.00010  -1.27850
   D52       -1.13821   0.00563   0.00000   0.01439   0.00008  -1.13813
   D53        1.75672  -0.00492   0.00000   0.01789   0.00006   1.75677
   D54        3.09984  -0.01143   0.00000   0.01087   0.00003   3.09987
   D55        1.04311  -0.00138   0.00000   0.06569   0.00025   1.04336
   D56        3.13742   0.00261   0.00000   0.00905   0.00002   3.13744
   D57       -1.06075  -0.00154   0.00000  -0.00525  -0.00002  -1.06077
   D58       -1.04610  -0.00092   0.00000   0.03763   0.00015  -1.04595
   D59        1.04821   0.00307   0.00000  -0.01901  -0.00008   1.04812
   D60        3.13322  -0.00108   0.00000  -0.03331  -0.00012   3.13310
   D61        3.12453  -0.00180   0.00000   0.03110   0.00013   3.12466
   D62       -1.06435   0.00219   0.00000  -0.02554  -0.00010  -1.06445
   D63        1.02067  -0.00196   0.00000  -0.03983  -0.00014   1.02053
   D64       -1.14344   0.00105   0.00000   0.02047   0.00007  -1.14338
   D65        3.01247   0.00201   0.00000  -0.02577  -0.00009   3.01238
   D66        0.94563   0.00219   0.00000  -0.01325  -0.00004   0.94559
   D67        3.13715   0.00105   0.00000   0.02567   0.00007   3.13722
   D68        1.00987   0.00201   0.00000  -0.02058  -0.00009   1.00979
   D69       -1.05696   0.00218   0.00000  -0.00805  -0.00004  -1.05700
   D70        2.74882  -0.00820   0.00000   0.01235   0.00001   2.74883
   D71       -1.49928  -0.00791   0.00000   0.00094  -0.00002  -1.49931
   D72       -0.48343  -0.00031   0.00000  -0.02399  -0.00010  -0.48353
   D73        2.67603   0.00059   0.00000   0.00527   0.00005   2.67608
   D74       -2.98147  -0.00068   0.00000   0.07902   0.00026  -2.98121
   D75        3.07572  -0.00745   0.00000   0.08483   0.00025   3.07597
   D76        0.16013   0.00117   0.00000   0.07756   0.00026   0.16038
   D77       -1.13705   0.00606   0.00000   0.08169   0.00028  -1.13677
   D78       -2.09051   0.00270   0.00000  -0.05423  -0.00014  -2.09065
   D79        1.03237   0.00178   0.00000  -0.08690  -0.00030   1.03207
   D80        0.02412   0.00363   0.00000  -0.06087  -0.00018   0.02393
   D81       -3.13618   0.00271   0.00000  -0.09354  -0.00035  -3.13653
   D82        2.10709   0.00467   0.00000  -0.00223   0.00003   2.10712
   D83       -1.05321   0.00375   0.00000  -0.03490  -0.00013  -1.05334
   D84       -2.76019  -0.00025   0.00077  -0.07566   0.00050  -2.75969
   D85        0.77108  -0.01008   0.00000  -0.06189  -0.00022   0.77087
   D86       -2.16187  -0.00133   0.00000  -0.04943  -0.00015  -2.16202
   D87       -2.20009   0.00020   0.00000  -0.02486  -0.00007  -2.20016
   D88        0.88733  -0.00373   0.00000  -0.04956  -0.00017   0.88716
   D89        2.48676   0.01146   0.00000  -0.01643  -0.00003   2.48674
   D90        3.14051  -0.00066   0.00000   0.02622   0.00008   3.14060
   D91        0.01706   0.00027   0.00000   0.05530   0.00023   0.01729
         Item               Value     Threshold  Converged?
 Maximum Force            0.300939     0.000450     NO 
 RMS     Force            0.028208     0.000300     NO 
 Maximum Displacement     0.002546     0.001800     NO 
 RMS     Displacement     0.000552     0.001200     YES
 Predicted change in Energy=-6.580536D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:18:10 2021, MaxMem=  4294967296 cpu:        15.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.371660    5.285894    0.115191
      2          6           0       -9.222807    4.329267   -0.201042
      3          1           0      -11.329975    4.764855   -0.018405
      4          1           0      -10.353110    6.147073   -0.569380
      5          1           0      -10.316182    5.643808    1.154552
      6          6           0       -7.833946    4.970651   -0.083383
      7          8           0       -6.834498    4.311297   -0.333226
      8          8           0       -7.651891    6.231451    0.263067
      9          1           0       -8.396740    6.807663    0.460578
     10          7           0       -9.301023    3.157719    0.682753
     11          1           0       -9.352497    3.987119   -1.235727
     12          1           0       -9.054267    3.425891    1.644633
     13          1           0       -8.719639    2.333590    0.371307
     14          1           0       -3.952736   -0.856661    0.232142
     15          1           0       -6.414227   -0.484125    0.404769
     16          6           0       -3.868610    0.189060   -0.096674
     17          7           0       -6.280072    0.508950    0.182091
     18          1           0       -3.653769    0.817749    0.779800
     19          8           0       -5.882746    2.881068   -0.776740
     20          6           0       -5.177084    0.627506   -0.759365
     21          1           0       -3.024234    0.254872   -0.797500
     22          1           0       -7.144969    0.808860   -0.273154
     23          6           0       -5.105877    2.046495   -1.215808
     24          8           0       -4.201919    2.457340   -2.082821
     25          1           0       -5.359481   -0.016231   -1.639296
     26          1           0       -3.575140    1.822582   -2.445886
     27         29           0       -7.450026    2.651570   -0.189129
     28         17           0       -8.012495    2.147435   -1.790639
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528071   0.000000
     3  H    1.098952   2.159456   0.000000
     4  H    1.100278   2.172021   1.779990   0.000000
     5  H    1.100660   2.182000   1.782179   1.796269   0.000000
     6  C    2.564917   1.534325   3.502683   2.822472   2.854316
     7  O    3.696273   2.392032   4.529254   3.975736   4.013876
     8  O    2.883243   2.510275   3.969689   2.827839   2.870282
     9  H    2.517019   2.694917   3.606433   2.307505   2.349557
    10  N    2.448983   1.469604   2.681633   3.407486   2.726496
    11  H    2.133187   1.097478   2.448911   2.471972   3.063779
    12  H    2.744873   2.061797   3.120475   3.740812   2.598416
    13  H    3.392766   2.136232   3.588423   4.253913   3.757654
    14  H    8.885226   7.406426   9.278355   9.521529   9.143325
    15  H    7.002731   5.605700   7.203849   7.774095   7.303355
    16  C    8.265123   6.769020   8.753056   8.818736   8.537624
    17  N    6.290053   4.837490   6.607152   6.995912   6.603230
    18  H    8.095436   6.656350   8.668386   8.666208   8.235232
    19  O    5.170017   3.685745   5.813435   5.540211   5.569379
    20  C    7.032002   5.512045   7.451493   7.569212   7.432140
    21  H    8.951472   7.441691   9.483263   9.406513   9.274894
    22  H    5.532285   4.088506   5.764466   6.235097   5.955809
    23  C    6.324060   4.815591   6.896568   6.690745   6.760662
    24  O    7.134261   5.679306   7.771462   7.330879   7.616980
    25  H    7.504178   5.989759   7.818751   8.004209   8.025616
    26  H    8.046510   6.574111   8.642170   8.256111   8.544388
    27  Cu   3.945658   2.440812   4.421439   4.559718   4.355895
    28  Cl   4.364375   2.958389   4.582289   4.792396   5.119155
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223138   0.000000
     8  O    1.320147   2.170412   0.000000
     9  H    1.996808   3.050011   0.962201   0.000000
    10  N    2.454792   2.906321   3.513346   3.766853   0.000000
    11  H    2.145047   2.694424   3.189902   3.427301   2.090723
    12  H    2.619447   3.102135   3.427324   3.642898   1.028600
    13  H    2.818739   2.821604   4.042911   4.486598   1.055554
    14  H    7.008631   5.944071   7.995376   8.862461   6.702422
    15  H    5.657603   4.870045   6.830143   7.556695   4.655523
    16  C    6.211898   5.083826   7.138145   8.038681   6.239515
    17  N    4.731996   3.876956   5.885191   6.650686   4.048801
    18  H    5.955297   4.853941   6.749827   7.647009   6.113621
    19  O    2.941817   1.774286   3.928886   4.823823   3.727099
    20  C    5.136028   4.061888   6.210817   7.074517   5.048619
    21  H    6.773616   5.584644   7.632792   8.566542   7.072181
    22  H    4.222702   3.516684   5.472568   6.171785   3.328583
    23  C    4.156373   2.982685   5.116945   6.025676   4.736940
    24  O    4.848310   3.664521   5.625781   6.556730   5.842927
    25  H    5.780384   4.754891   6.921536   7.758862   5.567910
    26  H    5.799068   4.613074   6.587599   7.519734   6.660083
    27  Cu   2.353022   1.776044   3.613970   4.311786   2.107737
    28  Cl   3.304111   2.862522   4.585513   5.189735   2.966251
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.949643   0.000000
    13  H    2.391073   1.710688   0.000000
    14  H    7.400964   6.808891   5.737633   0.000000
    15  H    5.596131   4.878042   3.640819   2.495500   0.000000
    16  C    6.767253   6.356120   5.324519   1.099422   2.680446
    17  N    4.852594   4.282958   3.052311   2.698868   1.026538
    18  H    6.825157   6.059350   5.303554   1.786886   3.075005
    19  O    3.670584   4.027210   3.108972   4.325898   3.605961
    20  C    5.380335   5.351889   4.091313   2.164454   2.030136
    21  H    7.359934   7.237449   6.174530   1.777016   3.672005
    22  H    3.987614   3.764595   2.284671   3.635881   1.632597
    23  C    4.669069   5.067015   3.957352   3.443052   3.277512
    24  O    5.439324   6.194940   5.142748   4.050154   4.442368
    25  H    5.668673   6.023606   4.566711   2.487475   2.347257
    26  H    6.287094   7.023089   5.887578   3.806935   4.637623
    27  Cu   2.549207   2.556530   1.423769   4.971538   3.355321
    28  Cl   2.342642   3.810620   2.282261   5.440393   3.781452
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.448507   0.000000
    18  H    1.099824   2.711103   0.000000
    19  O    3.430181   2.589241   3.412981   0.000000
    20  C    1.530849   1.454984   2.173870   2.361526   0.000000
    21  H    1.099300   3.409492   1.789139   3.881807   2.185194
    22  H    3.339135   1.022370   3.646542   2.478074   2.035156
    23  C    2.496668   2.386818   2.756970   1.221810   1.492294
    24  O    3.033310   3.639337   3.344148   2.170386   2.459833
    25  H    2.155116   2.107310   3.075224   3.067922   1.105416
    26  H    2.876338   3.993564   3.379486   3.038336   2.615107
    27  Cu   4.347303   2.469296   4.325887   1.689474   3.096494
    28  Cl   4.886362   3.094768   5.231990   2.470230   3.378353
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.190739   0.000000
    23  C    2.778152   2.564806   0.000000
    24  O    2.808889   3.828045   1.318198   0.000000
    25  H    2.497098   2.394804   2.120965   2.766806   0.000000
    26  H    2.340596   4.300241   1.976457   0.963113   2.686204
    27  Cu   5.069705   1.869680   2.629681   3.764836   3.686533
    28  Cl   5.426865   2.201623   2.964633   3.834306   3.426782
                   26         27         28
    26  H    0.000000
    27  Cu   4.560144   0.000000
    28  Cl   4.497221   1.770694   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.69D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.097261   -0.395545    0.079729
      2          6           0        2.572779   -0.322462    0.154662
      3          1           0        4.432382   -1.393792    0.394203
      4          1           0        4.550399    0.345147    0.755489
      5          1           0        4.453603   -0.220120   -0.946769
      6          6           0        1.999945    1.048596   -0.227715
      7          8           0        0.792344    1.238327   -0.185643
      8          8           0        2.756756    2.067399   -0.591124
      9          1           0        3.714774    1.988034   -0.632759
     10          7           0        1.987830   -1.358791   -0.707656
     11          1           0        2.281944   -0.535082    1.191323
     12          1           0        2.132703   -1.116133   -1.696669
     13          1           0        0.967425   -1.557375   -0.524540
     14          1           0       -4.661063   -0.816468   -1.356174
     15          1           0       -2.585487   -2.164838   -1.037734
     16          6           0       -4.078877    0.061048   -1.040336
     17          7           0       -2.058597   -1.307172   -0.836299
     18          1           0       -3.684415    0.563043   -1.935888
     19          8           0       -0.921766    0.844396    0.048312
     20          6           0       -2.931628   -0.382711   -0.129075
     21          1           0       -4.760724    0.747642   -0.518672
     22          1           0       -1.296204   -1.590816   -0.216990
     23          6           0       -2.111767    0.781286    0.318005
     24          8           0       -2.633664    1.785303    0.994186
     25          1           0       -3.360359   -0.874367    0.763342
     26          1           0       -3.569503    1.764323    1.220795
     27         29           0        0.163227   -0.422167   -0.221739
     28         17           0       -0.005254   -0.968192    1.454217
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1378428      0.3660111      0.3299585
 Leave Link  202 at Mon Jul 26 21:18:10 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1711.6877064586 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2035
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.45D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     114
 GePol: Fraction of low-weight points (<1% of avg)   =       5.60%
 GePol: Cavity surface area                          =    271.930 Ang**2
 GePol: Cavity volume                                =    285.600 Ang**3
 Leave Link  301 at Mon Jul 26 21:18:10 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.17D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.64D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:18:11 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:18:11 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000074   -0.000017    0.000044 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 Leave Link  401 at Mon Jul 26 21:18:12 2021, MaxMem=  4294967296 cpu:        12.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12423675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   2031.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.34D-15 for   1619    169.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   2031.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.66D-13 for   1319    291.
 E= -2747.17706525968    
 DIIS: error= 4.15D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17706525968     IErMin= 1 ErrMin= 4.15D-05
 ErrMax= 4.15D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-06 BMatP= 5.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.502 Goal=   None    Shift=    0.000
 Gap=     0.505 Goal=   None    Shift=    0.000
 RMSDP=2.37D-05 MaxDP=2.64D-03              OVMax= 1.45D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  1.00D+00
 E= -2747.17706604526     Delta-E=       -0.000000785575 Rises=F Damp=F
 DIIS: error= 4.06D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17706604526     IErMin= 2 ErrMin= 4.06D-06
 ErrMax= 4.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 5.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.316D-01 0.103D+01
 Coeff:     -0.316D-01 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=5.53D-06 MaxDP=8.36D-04 DE=-7.86D-07 OVMax= 4.67D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.14D-06    CP:  1.00D+00  1.09D+00
 E= -2747.17706606879     Delta-E=       -0.000000023535 Rises=F Damp=F
 DIIS: error= 2.35D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17706606879     IErMin= 3 ErrMin= 2.35D-06
 ErrMax= 2.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 7.79D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-01 0.455D+00 0.570D+00
 Coeff:     -0.250D-01 0.455D+00 0.570D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.67D-04 DE=-2.35D-08 OVMax= 1.93D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.77D-07    CP:  1.00D+00  1.10D+00  7.26D-01
 E= -2747.17706607725     Delta-E=       -0.000000008452 Rises=F Damp=F
 DIIS: error= 1.35D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17706607725     IErMin= 4 ErrMin= 1.35D-06
 ErrMax= 1.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-09 BMatP= 4.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.717D-02 0.417D-01 0.295D+00 0.671D+00
 Coeff:     -0.717D-02 0.417D-01 0.295D+00 0.671D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.78D-07 MaxDP=5.89D-05 DE=-8.45D-09 OVMax= 9.21D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.08D-07    CP:  1.00D+00  1.10D+00  7.96D-01  6.75D-01
 E= -2747.17706607843     Delta-E=       -0.000000001180 Rises=F Damp=F
 DIIS: error= 8.32D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17706607843     IErMin= 5 ErrMin= 8.32D-07
 ErrMax= 8.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-09 BMatP= 9.84D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-04-0.610D-01 0.906D-01 0.440D+00 0.530D+00
 Coeff:      0.607D-04-0.610D-01 0.906D-01 0.440D+00 0.530D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.45D-07 MaxDP=6.88D-05 DE=-1.18D-09 OVMax= 6.21D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  1.00D+00  1.11D+00  8.51D-01  8.27D-01  6.60D-01
 E= -2747.17706607898     Delta-E=       -0.000000000550 Rises=F Damp=F
 DIIS: error= 2.35D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.17706607898     IErMin= 6 ErrMin= 2.35D-07
 ErrMax= 2.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 3.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.510D-03-0.241D-01 0.120D-01 0.105D+00 0.190D+00 0.717D+00
 Coeff:      0.510D-03-0.241D-01 0.120D-01 0.105D+00 0.190D+00 0.717D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.41D-08 MaxDP=4.98D-06 DE=-5.50D-10 OVMax= 5.43D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.93D-08    CP:  1.00D+00  1.11D+00  8.50D-01  8.19D-01  7.39D-01
                    CP:  1.10D+00
 E= -2747.17706607910     Delta-E=       -0.000000000124 Rises=F Damp=F
 DIIS: error= 2.17D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.17706607910     IErMin= 7 ErrMin= 2.17D-07
 ErrMax= 2.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.59D-11 BMatP= 1.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-03 0.849D-02-0.220D-01-0.913D-01-0.779D-01 0.249D+00
 Coeff-Com:  0.934D+00
 Coeff:      0.165D-03 0.849D-02-0.220D-01-0.913D-01-0.779D-01 0.249D+00
 Coeff:      0.934D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.19D-08 MaxDP=3.89D-06 DE=-1.24D-10 OVMax= 8.05D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.42D-08    CP:  1.00D+00  1.11D+00  8.48D-01  8.16D-01  7.98D-01
                    CP:  1.34D+00  1.56D+00
 E= -2747.17706607928     Delta-E=       -0.000000000178 Rises=F Damp=F
 DIIS: error= 1.82D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.17706607928     IErMin= 8 ErrMin= 1.82D-07
 ErrMax= 1.82D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-11 BMatP= 7.59D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.238D-03 0.182D-01-0.163D-01-0.963D-01-0.146D+00-0.347D+00
 Coeff-Com:  0.411D+00 0.118D+01
 Coeff:     -0.238D-03 0.182D-01-0.163D-01-0.963D-01-0.146D+00-0.347D+00
 Coeff:      0.411D+00 0.118D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=9.94D-08 MaxDP=8.46D-06 DE=-1.78D-10 OVMax= 1.19D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.72D-08    CP:  1.00D+00  1.11D+00  8.48D-01  8.03D-01  8.70D-01
                    CP:  1.68D+00  2.44D+00  1.85D+00
 E= -2747.17706607940     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.17706607940     IErMin= 9 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-11 BMatP= 4.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-03 0.985D-03 0.810D-02 0.333D-01-0.106D-01-0.317D+00
 Coeff-Com: -0.485D+00 0.361D+00 0.141D+01
 Coeff:     -0.210D-03 0.985D-03 0.810D-02 0.333D-01-0.106D-01-0.317D+00
 Coeff:     -0.485D+00 0.361D+00 0.141D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.22D-07 MaxDP=1.17D-05 DE=-1.19D-10 OVMax= 1.62D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.53D-08    CP:  1.00D+00  1.11D+00  8.42D-01  7.87D-01  9.37D-01
                    CP:  1.98D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2747.17706607952     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 6.87D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.17706607952     IErMin=10 ErrMin= 6.87D-08
 ErrMax= 6.87D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-11 BMatP= 2.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.934D-04-0.109D-01 0.100D-01 0.727D-01 0.707D-01 0.157D+00
 Coeff-Com: -0.362D+00-0.685D+00 0.413D+00 0.133D+01
 Coeff:      0.934D-04-0.109D-01 0.100D-01 0.727D-01 0.707D-01 0.157D+00
 Coeff:     -0.362D+00-0.685D+00 0.413D+00 0.133D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=1.05D-05 DE=-1.19D-10 OVMax= 1.42D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.87D-08    CP:  1.00D+00  1.11D+00  8.39D-01  7.78D-01  9.82D-01
                    CP:  2.18D+00  3.00D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2747.17706607956     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 3.28D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.17706607956     IErMin=11 ErrMin= 3.28D-08
 ErrMax= 3.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-12 BMatP= 1.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.746D-04-0.325D-02-0.459D-04 0.156D-01 0.123D-01 0.135D+00
 Coeff-Com: -0.236D-02-0.273D+00-0.190D+00 0.342D+00 0.963D+00
 Coeff:      0.746D-04-0.325D-02-0.459D-04 0.156D-01 0.123D-01 0.135D+00
 Coeff:     -0.236D-02-0.273D+00-0.190D+00 0.342D+00 0.963D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.53D-08 MaxDP=3.33D-06 DE=-4.82D-11 OVMax= 4.88D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  1.11D+00  8.38D-01  7.80D-01  9.91D-01
                    CP:  2.25D+00  3.00D+00  3.00D+00  3.00D+00  2.88D+00
                    CP:  1.40D+00
 E= -2747.17706607960     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 2.36D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.17706607960     IErMin=12 ErrMin= 2.36D-08
 ErrMax= 2.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-12 BMatP= 4.35D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-04 0.395D-02-0.514D-02-0.248D-01-0.367D-01-0.145D-01
 Coeff-Com:  0.136D+00 0.227D+00-0.216D+00-0.508D+00 0.290D+00 0.115D+01
 Coeff:     -0.195D-04 0.395D-02-0.514D-02-0.248D-01-0.367D-01-0.145D-01
 Coeff:      0.136D+00 0.227D+00-0.216D+00-0.508D+00 0.290D+00 0.115D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.00D-08 MaxDP=2.80D-06 DE=-3.37D-11 OVMax= 3.76D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.43D-08    CP:  1.00D+00  1.11D+00  8.38D-01  7.81D-01  9.95D-01
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  1.84D+00
 E= -2747.17706607963     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.97D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.17706607963     IErMin=13 ErrMin= 1.97D-08
 ErrMax= 1.97D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 2.46D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.341D-04 0.118D-02 0.263D-03-0.263D-02-0.845D-02-0.560D-01
 Coeff-Com: -0.256D-01 0.119D+00 0.128D+00-0.135D+00-0.505D+00-0.120D+00
 Coeff-Com:  0.160D+01
 Coeff:     -0.341D-04 0.118D-02 0.263D-03-0.263D-02-0.845D-02-0.560D-01
 Coeff:     -0.256D-01 0.119D+00 0.128D+00-0.135D+00-0.505D+00-0.120D+00
 Coeff:      0.160D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=2.54D-06 DE=-3.18D-11 OVMax= 3.25D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.61D-09    CP:  1.00D+00  1.11D+00  8.38D-01  7.83D-01  9.96D-01
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.00D+00  2.70D+00  2.15D+00
 E= -2747.17706607964     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.17706607964     IErMin=14 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04-0.342D-02 0.453D-02 0.226D-01 0.296D-01 0.599D-02
 Coeff-Com: -0.123D+00-0.198D+00 0.220D+00 0.431D+00-0.305D+00-0.104D+01
 Coeff-Com:  0.226D+00 0.173D+01
 Coeff:      0.140D-04-0.342D-02 0.453D-02 0.226D-01 0.296D-01 0.599D-02
 Coeff:     -0.123D+00-0.198D+00 0.220D+00 0.431D+00-0.305D+00-0.104D+01
 Coeff:      0.226D+00 0.173D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.65D-08 MaxDP=3.66D-06 DE=-9.09D-12 OVMax= 3.90D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  1.11D+00  8.37D-01  7.82D-01  9.99D-01
                    CP:  2.43D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  1.91D+00
 E= -2747.17706607954     Delta-E=        0.000000000101 Rises=F Damp=F
 DIIS: error= 1.05D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=14 EnMin= -2747.17706607964     IErMin=15 ErrMin= 1.05D-08
 ErrMax= 1.05D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-13 BMatP= 5.90D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04-0.176D-02 0.165D-02 0.949D-02 0.150D-01 0.201D-01
 Coeff-Com: -0.279D-01-0.132D+00 0.394D-01 0.217D+00 0.933D-01-0.349D+00
 Coeff-Com: -0.545D+00 0.639D+00 0.102D+01
 Coeff:      0.182D-04-0.176D-02 0.165D-02 0.949D-02 0.150D-01 0.201D-01
 Coeff:     -0.279D-01-0.132D+00 0.394D-01 0.217D+00 0.933D-01-0.349D+00
 Coeff:     -0.545D+00 0.639D+00 0.102D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.66D-08 MaxDP=1.52D-06 DE= 1.01D-10 OVMax= 1.75D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.23D-09    CP:  1.00D+00  1.11D+00  8.37D-01  7.81D-01  1.00D+00
                    CP:  2.46D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  3.00D+00  3.00D+00  2.35D+00  1.73D+00
 E= -2747.17706607958     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 6.15D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.17706607964     IErMin=16 ErrMin= 6.15D-09
 ErrMax= 6.15D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.84D-14 BMatP= 2.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.990D-06 0.890D-03-0.140D-02-0.694D-02-0.684D-02 0.275D-02
 Coeff-Com:  0.539D-01 0.294D-01-0.828D-01-0.115D+00 0.180D+00 0.343D+00
 Coeff-Com: -0.324D+00-0.550D+00 0.442D+00 0.103D+01
 Coeff:      0.990D-06 0.890D-03-0.140D-02-0.694D-02-0.684D-02 0.275D-02
 Coeff:      0.539D-01 0.294D-01-0.828D-01-0.115D+00 0.180D+00 0.343D+00
 Coeff:     -0.324D+00-0.550D+00 0.442D+00 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=9.03D-09 MaxDP=9.87D-07 DE=-3.73D-11 OVMax= 9.31D-07

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17706608     A.U. after   16 cycles
            NFock= 16  Conv=0.90D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5029
 <L.S>= 0.000000000000E+00
 KE= 2.741385511229D+03 PE=-9.930412771589D+03 EE= 2.730162487822D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:20:39 2021, MaxMem=  4294967296 cpu:      2339.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76744857D+02


 **** Warning!!: The largest beta MO coefficient is  0.76128938D+02

 Leave Link  801 at Mon Jul 26 21:20:39 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:20:40 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:20:40 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     198
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:25:15 2021, MaxMem=  4294967296 cpu:      4396.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.35D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.22D+00 4.59D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.25D-01 1.40D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 4.99D-03 9.11D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.48D-05 9.14D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.53D-07 5.53D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.30D-09 4.07D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.07D-11 4.71D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.62D-13 3.78D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 5.98D-15 4.58D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 3.68D-16 1.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.86 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 21:43:42 2021, MaxMem=  4294967296 cpu:     17691.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     198
 Leave Link  701 at Mon Jul 26 21:43:50 2021, MaxMem=  4294967296 cpu:       129.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 21:43:50 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 21:47:35 2021, MaxMem=  4294967296 cpu:      3600.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.71222409D-02-4.07046758D-01-1.26994641D+00
 Polarizability= 1.97739710D+02-1.60635104D+00 1.48317837D+02
                -8.10536724D+00-5.53599195D-01 1.39527345D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002564875    0.002838697    0.004101032
      2        6          -0.025486922    0.021725455    0.003270093
      3        1           0.009727910    0.004452552    0.001034130
      4        1          -0.000822705   -0.007540908    0.006004221
      5        1          -0.002179861   -0.002147191   -0.008638606
      6        6          -0.004868232    0.052395508   -0.001242251
      7        8          -0.072866927    0.198110335    0.058879512
      8        8           0.002439124   -0.008837985   -0.004185161
      9        1          -0.004985978   -0.010578143   -0.003255460
     10        7           0.014236566    0.005506509    0.011402285
     11        1           0.004161167    0.006279585    0.011082569
     12        1          -0.005594737   -0.010693261   -0.011180551
     13        1          -0.090876028   -0.009499402    0.037797064
     14        1          -0.000003131    0.009744331   -0.003450611
     15        1           0.001549610    0.016375568    0.001161608
     16        6           0.008239764   -0.000203487    0.003109219
     17        7          -0.007368798   -0.015155646    0.003080533
     18        1          -0.001734065   -0.005789805   -0.007500076
     19        8           0.196283883   -0.101663475   -0.070543686
     20        6           0.000653035   -0.020049517   -0.005455901
     21        1          -0.006881605   -0.001585574    0.006713322
     22        1           0.014670431   -0.032899198    0.001968483
     23        6           0.025037637   -0.010311577   -0.011124631
     24        8          -0.011866186    0.003051790    0.009761151
     25        1           0.004992998    0.008813217    0.003011822
     26        1          -0.006531974   -0.004454256    0.006988725
     27       29           0.075021682    0.015364166    0.218025269
     28       17          -0.112381784   -0.103248290   -0.260814104
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.260814104 RMS     0.056235047
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 21:47:35 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.300988126 RMS     0.028207695
 Search for a local minimum.
 Step number  13 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28208D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---  -19.70565  -7.50915  -4.21618  -3.75785  -2.63544
     Eigenvalues ---   -1.46355  -0.98443  -0.63324  -0.41846  -0.38001
     Eigenvalues ---   -0.29854  -0.25441  -0.21248  -0.17459  -0.12462
     Eigenvalues ---   -0.05545  -0.04438  -0.03238   0.00004   0.00119
     Eigenvalues ---    0.01165   0.03231   0.03754   0.04108   0.04670
     Eigenvalues ---    0.05181   0.06642   0.07046   0.08255   0.08896
     Eigenvalues ---    0.09825   0.11258   0.12203   0.12940   0.13499
     Eigenvalues ---    0.13844   0.14662   0.15364   0.16542   0.17406
     Eigenvalues ---    0.17966   0.18447   0.21058   0.21552   0.23727
     Eigenvalues ---    0.24140   0.27564   0.28624   0.30030   0.31336
     Eigenvalues ---    0.32711   0.33237   0.33486   0.33741   0.33910
     Eigenvalues ---    0.35297   0.37053   0.39849   0.40204   0.40942
     Eigenvalues ---    0.43032   0.44215   0.45855   0.48786   0.51529
     Eigenvalues ---    0.54682   0.55520   0.59040   0.67220   0.73629
     Eigenvalues ---    0.83088   0.97166   1.08739   1.42712   1.81543
     Eigenvalues ---    3.48414   4.91379   9.17293
 Eigenvalue     1 is  -1.97D+01 should be greater than     0.000000 Eigenvector:
                          D10       D44       A42       D12       A8
   1                   -0.23528   0.23068  -0.22853  -0.22424  -0.22074
                          A43       R23       A19       D11       D75
   1                    0.20553  -0.19695   0.17639  -0.17089  -0.16607
 Eigenvalue     2 is  -7.51D+00 should be greater than     0.000000 Eigenvector:
                          A49       A53       A56       A58       D48
   1                    0.39384  -0.31299   0.27359   0.24542  -0.23491
                          A60       A41       D85       R8        D53
   1                   -0.21601   0.20735  -0.19722  -0.18909  -0.18041
 Eigenvalue     3 is  -4.22D+00 should be greater than     0.000000 Eigenvector:
                          A19       A3        A2        R23       D86
   1                   -0.36772   0.32740  -0.19072   0.18641   0.17747
                          D78       A41       R6        D88       D82
   1                    0.17203  -0.17159   0.17052   0.15665   0.15130
 Eigenvalue     4 is  -3.76D+00 should be greater than     0.000000 Eigenvector:
                          D82       A7        D80       D78       A43
   1                    0.24408  -0.22627   0.22237   0.21626  -0.21500
                          D21       A33       D44       A19       A38
   1                    0.19789   0.18959   0.18702  -0.17058  -0.14601
 Eigenvalue     5 is  -2.64D+00 should be greater than     0.000000 Eigenvector:
                          A19       D83       A3        D79       D82
   1                    0.31556   0.21427  -0.20715   0.20302   0.19534
                          D78       D87       D70       D12       D85
   1                    0.18410   0.17793  -0.17540   0.17464   0.17259
 Eigenvalue     6 is  -1.46D+00 should be greater than     0.000000 Eigenvector:
                          A8        D43       D44       D11       D36
   1                    0.23237   0.22386   0.22357   0.20465   0.19441
                          D12       D13       D34       D37       A9
   1                    0.18828  -0.18161   0.17042   0.17010  -0.15648
 Eigenvalue     7 is  -9.84D-01 should be greater than     0.000000 Eigenvector:
                          R16       D78       A35       R5        R20
   1                    0.23203  -0.20921   0.20319  -0.20198   0.18309
                          A44       D77       A3        R15       R13
   1                    0.17770  -0.17123  -0.16329   0.16272   0.15085
 Eigenvalue     8 is  -6.33D-01 should be greater than     0.000000 Eigenvector:
                          R16       R20       A21       A41       A19
   1                    0.39509   0.21448  -0.20279   0.19125   0.18908
                          A44       A8        A35       R6        R23
   1                   -0.17416  -0.16237  -0.16142   0.14677  -0.14074
 Eigenvalue     9 is  -4.18D-01 should be greater than     0.000000 Eigenvector:
                          R29       R6        R27       A28       R26
   1                    0.57402  -0.20543   0.17889   0.15808   0.13903
                          D20       R16       D43       R8        R24
   1                   -0.13683  -0.13553   0.13538   0.13497  -0.12948
 Eigenvalue    10 is  -3.80D-01 should be greater than     0.000000 Eigenvector:
                          D84       D5        R29       A17       D36
   1                    0.25874  -0.19336   0.18720  -0.18617  -0.18538
                          D67       D64       D16       A3        D40
   1                   -0.18528  -0.17390  -0.15669  -0.14979   0.14744
 Eigenvalue    11 is  -2.99D-01 should be greater than     0.000000 Eigenvector:
                          D47       D28       D84       D75       D56
   1                    0.22950   0.21234  -0.20932  -0.20348  -0.19352
                          D55       D29       A31       D69       R29
   1                   -0.16893   0.16029   0.15370  -0.15185   0.14778
 Eigenvalue    12 is  -2.54D-01 should be greater than     0.000000 Eigenvector:
                          A28       A29       A43       D19       D25
   1                    0.45652  -0.23516   0.21940   0.18490   0.17467
                          A44       D9        A41       D3        R23
   1                   -0.16465   0.15656  -0.14240   0.14000  -0.13847
 Eigenvalue    13 is  -2.12D-01 should be greater than     0.000000 Eigenvector:
                          D8        D9        D5        R29       D7
   1                    0.27937   0.23016   0.21500   0.18916   0.18004
                          A28       D2        R23       D6        R24
   1                   -0.17533   0.17104  -0.16669   0.16579  -0.15804
 Eigenvalue    14 is  -1.75D-01 should be greater than     0.000000 Eigenvector:
                          A28       D64       A36       D70       D66
   1                   -0.25777   0.23042   0.20285  -0.19377   0.18823
                          A25       A31       A39       A40       D84
   1                    0.18357   0.18292   0.17782  -0.16750  -0.15637
 Eigenvalue    15 is  -1.25D-01 should be greater than     0.000000 Eigenvector:
                          A35       D79       D80       D56       D70
   1                   -0.27108   0.25395  -0.22694  -0.19625   0.17200
                          A39       D66       D29       A3        D68
   1                    0.16691  -0.15784  -0.15492  -0.15162   0.15123
 Eigenvalue    16 is  -5.55D-02 should be greater than     0.000000 Eigenvector:
                          D7        D9        D8        D1        A6
   1                   -0.27812  -0.24704  -0.23536  -0.19817   0.19577
                          D20       D26       A4        D38       D17
   1                    0.18839   0.18608  -0.17445   0.17167  -0.16951
 Eigenvalue    17 is  -4.44D-02 should be greater than     0.000000 Eigenvector:
                          D32       D41       D39       D9        D31
   1                    0.30010  -0.25024  -0.24212  -0.23161   0.22899
                          D6        D23       D3        D26       D38
   1                   -0.18656   0.18067  -0.16695   0.16160  -0.15851
 Eigenvalue    18 is  -3.24D-02 should be greater than     0.000000 Eigenvector:
                          D66       D65       D52       D47       D70
   1                    0.32653   0.26017   0.22703   0.22378  -0.22257
                          A37       D55       D69       D62       D59
   1                    0.20886   0.19518   0.19505  -0.16899  -0.16824
 RFO step:  Lambda=-1.97056524D+01 EMin=-1.97056515D+01
 I=     1 Eig=   -1.97D+01 Dot1=  2.59D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 I=     2 Eig=   -7.51D+00 Dot1=  2.77D-03
 I=     2 Stepn=  3.00D-01 RXN=   6.71D-01 EDone=F
 I=     3 Eig=   -4.22D+00 Dot1= -1.72D-05
 I=     3 Stepn= -1.50D-01 RXN=   6.87D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  5.38D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -7.32D-03.
 Quintic linear search produced a step of  2.00000.
 SLEqS3 Cycle:    98 Max:0.217378     RMS: 6127.69     Conv:0.451891E-01
 Iteration  1 RMS(Cart)=  0.01228191 RMS(Int)=  0.39643832
 Iteration  2 RMS(Cart)=  0.11601931 RMS(Int)=  0.39215860
 Iteration  3 RMS(Cart)=  0.01695722 RMS(Int)=  0.36746943
 Iteration  4 RMS(Cart)=  0.00747460 RMS(Int)=  0.34313522
 Iteration  5 RMS(Cart)=  0.00633677 RMS(Int)=  0.31931816
 Iteration  6 RMS(Cart)=  0.00561126 RMS(Int)=  0.29599409
 Iteration  7 RMS(Cart)=  0.00518675 RMS(Int)=  0.27321713
 Iteration  8 RMS(Cart)=  0.00494596 RMS(Int)=  0.25128189
 Iteration  9 RMS(Cart)=  0.00464656 RMS(Int)=  0.23111018
 Iteration 10 RMS(Cart)=  0.00389564 RMS(Int)=  0.21511271
 Iteration 11 RMS(Cart)=  0.00234713 RMS(Int)=  0.20664775
 Iteration 12 RMS(Cart)=  0.00109644 RMS(Int)=  0.20311578
 Iteration 13 RMS(Cart)=  0.00078403 RMS(Int)=  0.20063628
 Iteration 14 RMS(Cart)=  0.00068257 RMS(Int)=  0.19847288
 Iteration 15 RMS(Cart)=  0.00063498 RMS(Int)=  0.19644465
 Iteration 16 RMS(Cart)=  0.00060816 RMS(Int)=  0.19448177
 Iteration 17 RMS(Cart)=  0.00059157 RMS(Int)=  0.19254784
 Iteration 18 RMS(Cart)=  0.00058098 RMS(Int)=  0.19061817
 Iteration 19 RMS(Cart)=  0.00057440 RMS(Int)=  0.18867059
 Iteration 20 RMS(Cart)=  0.00057088 RMS(Int)=  0.18667857
 Iteration 21 RMS(Cart)=  0.00057061 RMS(Int)=  0.18459987
 Iteration 22 RMS(Cart)=  0.00057258 RMS(Int)=  0.18234805
 Iteration 23 RMS(Cart)=  0.00058019 RMS(Int)=  0.17965585
 Iteration 24 RMS(Cart)=  0.00059620 RMS(Int)=  0.17430273
 Iteration 25 RMS(Cart)=  0.00066906 RMS(Int)=  0.22281422
 Iteration 26 RMS(Cart)=  0.00038719 RMS(Int)=  0.20935198
 New curvilinear step failed, DQL= 5.44D+00 SP=-9.88D-01.
 ITry= 1 IFail=1 DXMaxC= 5.27D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:    98 Max:0.109167     RMS: 3688.02     Conv:0.271975E-01
 Iteration  1 RMS(Cart)=  0.00609892 RMS(Int)=  0.39559032
 Iteration  2 RMS(Cart)=  0.05592102 RMS(Int)=  0.39285338
 Iteration  3 RMS(Cart)=  0.01191930 RMS(Int)=  0.36787017
 Iteration  4 RMS(Cart)=  0.00409402 RMS(Int)=  0.34294835
 Iteration  5 RMS(Cart)=  0.00331186 RMS(Int)=  0.31834464
 Iteration  6 RMS(Cart)=  0.00289025 RMS(Int)=  0.29416781
 Iteration  7 RMS(Cart)=  0.00264485 RMS(Int)=  0.27060055
 Iteration  8 RMS(Cart)=  0.00251284 RMS(Int)=  0.24808699
 Iteration  9 RMS(Cart)=  0.00234491 RMS(Int)=  0.22779548
 Iteration 10 RMS(Cart)=  0.00190703 RMS(Int)=  0.21249245
 Iteration 11 RMS(Cart)=  0.00107916 RMS(Int)=  0.20500188
 Iteration 12 RMS(Cart)=  0.00053487 RMS(Int)=  0.20163035
 Iteration 13 RMS(Cart)=  0.00040001 RMS(Int)=  0.19914572
 Iteration 14 RMS(Cart)=  0.00035239 RMS(Int)=  0.19695124
 Iteration 15 RMS(Cart)=  0.00032905 RMS(Int)=  0.19488642
 Iteration 16 RMS(Cart)=  0.00031549 RMS(Int)=  0.19288610
 Iteration 17 RMS(Cart)=  0.00030689 RMS(Int)=  0.19091502
 Iteration 18 RMS(Cart)=  0.00030124 RMS(Int)=  0.18894841
 Iteration 19 RMS(Cart)=  0.00029760 RMS(Int)=  0.18696319
 Iteration 20 RMS(Cart)=  0.00029550 RMS(Int)=  0.18493066
 Iteration 21 RMS(Cart)=  0.00029473 RMS(Int)=  0.18280397
 Iteration 22 RMS(Cart)=  0.00029616 RMS(Int)=  0.18047873
 Iteration 23 RMS(Cart)=  0.00029819 RMS(Int)=  0.17761831
 Iteration 24 RMS(Cart)=  0.00030922 RMS(Int)=  0.16952646
 Iteration 25 RMS(Cart)=  0.00037379 RMS(Int)=  0.22644280
 Iteration 26 RMS(Cart)=  0.00015632 RMS(Int)=  0.22314225
 Iteration 27 RMS(Cart)=  0.00017689 RMS(Int)=  0.16459905
 New curvilinear step failed, DQL= 5.44D+00 SP=-3.33D-01.
 ITry= 2 IFail=1 DXMaxC= 2.60D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 SLEqS3 Cycle:    75 Max:0.818128E-01 RMS: 2468.18     Conv:0.182018E-01
 Iteration  1 RMS(Cart)=  0.02813395 RMS(Int)=  0.00598452
 SLEqS3 Cycle:    14 Max:0.821889E-01 RMS:0.129616E-01 Conv:0.254607E-02
 Iteration  2 RMS(Cart)=  0.00000000 RMS(Int)=  0.00598452
 ITry= 3 IFail=0 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88764  -0.00411   0.00017  -0.00665   0.00149   2.88913
    R2        2.07672  -0.01073  -0.00014  -0.00284  -0.00417   2.07255
    R3        2.07922  -0.00965   0.00003  -0.03853  -0.00693   2.07229
    R4        2.07995  -0.00896   0.00015   0.03898   0.00966   2.08961
    R5        2.89945   0.00504  -0.00092   0.06026   0.00727   2.90672
    R6        2.77715   0.01214  -0.00014  -0.06136  -0.01534   2.76181
    R7        2.07393  -0.01290  -0.00004  -0.00799  -0.00730   2.06664
    R8        2.31140  -0.00791   0.00036  -0.07884  -0.00178   2.30961
    R9        2.49472  -0.02084  -0.00032  -0.00504  -0.00167   2.49305
   R10        4.44657   0.05022   0.00000  -0.02880   0.00004   4.44661
   R11        3.35292   0.15372   0.00031  -0.05860  -0.00094   3.35198
   R12        3.35624   0.06359  -0.00007   0.04331   0.00517   3.36140
   R13        1.81830  -0.00315   0.00037  -0.02113  -0.00266   1.81563
   R14        1.94377  -0.01458   0.00009  -0.03114  -0.00849   1.93528
   R15        1.99471  -0.01022   0.00033  -0.00604  -0.00805   1.98665
   R16        3.98305   0.03265   0.00053  -0.08739  -0.02046   3.96258
   R17        2.69053   0.07403   0.00042  -0.02570  -0.00900   2.68153
   R18        2.07761  -0.01029   0.00007  -0.00700  -0.00007   2.07754
   R19        1.93988  -0.01579  -0.00002   0.00232  -0.00356   1.93631
   R20        2.07837  -0.00964  -0.00012   0.03071   0.01077   2.08914
   R21        2.89288  -0.00145   0.00022  -0.01503  -0.00364   2.88924
   R22        2.07738  -0.00966   0.00006  -0.03561  -0.01331   2.06406
   R23        2.74952   0.01429   0.00046  -0.15194  -0.02823   2.72129
   R24        1.93200   0.00679   0.00013  -0.06914  -0.01346   1.91854
   R25        2.30889   0.01058   0.00037  -0.01730  -0.00142   2.30747
   R26        3.19264   0.10444  -0.00012   0.08250   0.00448   3.19712
   R27        2.82003   0.00889   0.00025  -0.02952   0.00485   2.82488
   R28        2.08893  -0.00835   0.00009  -0.01003  -0.00650   2.08244
   R29        3.53318   0.03572   0.00000  -0.08670   0.00003   3.53322
   R30        2.49103  -0.02407  -0.00007   0.01440   0.00799   2.49902
   R31        1.82002  -0.00395   0.00001   0.02046   0.00861   1.82863
   R32        3.34613   0.30099  -0.00018   0.04137   0.00879   3.35492
    A1        1.91096  -0.00189   0.00035   0.02051   0.00540   1.91636
    A2        1.92683   0.00053  -0.00011   0.08070   0.01928   1.94611
    A3        1.94025   0.00296  -0.00013  -0.11327  -0.02546   1.91479
    A4        1.88616   0.00006  -0.00015  -0.01452  -0.00396   1.88219
    A5        1.88907  -0.00061  -0.00003   0.01819   0.00205   1.89112
    A6        1.90939  -0.00115   0.00007   0.00976   0.00284   1.91223
    A7        1.98557  -0.00275  -0.00087   0.01202   0.00403   1.98960
    A8        1.91197   0.00221   0.00083  -0.11219  -0.02581   1.88616
    A9        1.87699   0.00149  -0.00010   0.09249   0.02280   1.89980
   A10        1.91272   0.00176  -0.00010   0.03942   0.00874   1.92146
   A11        1.88555  -0.00008   0.00030  -0.01105  -0.00459   1.88096
   A12        1.88826  -0.00275  -0.00003  -0.01983  -0.00510   1.88316
   A13        2.09283   0.01338   0.00021  -0.02750  -0.00805   2.08477
   A14        2.14622  -0.00602  -0.00065   0.04980   0.00930   2.15552
   A15        1.29974   0.00364   0.00023  -0.04975  -0.01079   1.28895
   A16        2.04402  -0.00734   0.00043  -0.02218  -0.00121   2.04281
   A17        2.76674   0.00257   0.00056  -0.00421   0.00135   2.76809
   A18        2.74897   0.00009  -0.00020   0.02943  -0.00033   2.74864
   A19        2.11653  -0.02128   0.00000   0.15640   0.03778   2.15431
   A20        1.91959  -0.00359  -0.00005  -0.01763  -0.00079   1.91880
   A21        1.99946   0.02882   0.00013   0.01664   0.00484   2.00429
   A22        1.46654   0.00807  -0.00003  -0.01390  -0.00092   1.46562
   A23        1.92553  -0.00472  -0.00012  -0.00442  -0.00388   1.92165
   A24        1.81189  -0.00170   0.00004  -0.00817   0.00050   1.81239
   A25        1.89685   0.00030   0.00003   0.01696   0.00491   1.90176
   A26        1.91398  -0.00182  -0.00010   0.01320   0.00474   1.91871
   A27        1.88219  -0.00028  -0.00008   0.00558  -0.00122   1.88097
   A28        1.92648   0.00050   0.00036  -0.07125  -0.01683   1.90965
   A29        1.90053  -0.00052  -0.00009   0.02268   0.00549   1.90602
   A30        1.94272   0.00178  -0.00014   0.01492   0.00334   1.94606
   A31        1.89469  -0.00245  -0.00003  -0.03166  -0.00375   1.89094
   A32        1.84400  -0.00347   0.00007  -0.00976  -0.00522   1.83878
   A33        1.90634   0.01024  -0.00014   0.03883   0.00813   1.91448
   A34        2.24215  -0.00014  -0.00020   0.05853   0.00864   2.25079
   A35        1.92252  -0.00028  -0.00003  -0.03926  -0.00775   1.91477
   A36        1.94331  -0.00330   0.00062  -0.04998  -0.01485   1.92846
   A37        1.89530   0.00128  -0.00053   0.04937   0.01048   1.90578
   A38        1.88764   0.00507  -0.00067   0.06003   0.01808   1.90572
   A39        1.92041  -0.00041   0.00072  -0.01350  -0.00500   1.91541
   A40        1.89456  -0.00242  -0.00009  -0.00688  -0.00100   1.89357
   A41        1.99011   0.00756   0.00089  -0.00640  -0.01122   1.97889
   A42        2.10511  -0.00124   0.00070  -0.11082  -0.02382   2.08130
   A43        2.04822   0.00143  -0.00115   0.10281   0.02551   2.07373
   A44        2.12970  -0.00021   0.00045   0.00759  -0.00180   2.12790
   A45        2.08152  -0.01781   0.00019  -0.01053   0.00017   2.08168
   A46        1.16086  -0.00847  -0.00037   0.03542   0.00503   1.16589
   A47        1.62776  -0.00994  -0.00032   0.05752   0.00704   1.63480
   A48        1.60391   0.01577   0.00025  -0.05675  -0.00218   1.60173
   A49        3.14159   0.00383   0.00000   0.11576   0.00000   3.14159
   A50        1.84359   0.00592   0.00002   0.02086  -0.00065   1.84294
   A51        1.68455  -0.01754  -0.00028   0.02233   0.00497   1.68952
   A52        2.15280  -0.01929  -0.00024   0.04376   0.00665   2.15944
   A53        2.60770   0.00521  -0.00011  -0.09185   0.00023   2.60794
   A54        1.87840   0.01443   0.00021  -0.00362  -0.00263   1.87577
   A55        2.75428   0.00682  -0.00013  -0.02213   0.00271   2.75699
   A56        1.98073   0.01164   0.00037   0.06040  -0.00503   1.97571
   A57        1.73508  -0.00732  -0.00012   0.01733   0.00044   1.73552
   A58        1.51383   0.01320   0.00032   0.04072  -0.00704   1.50680
   A59        1.57997  -0.00750   0.00001   0.00880   0.00323   1.58320
   A60        1.53768  -0.01913  -0.00025  -0.04467   0.00218   1.53986
   A61        1.58958   0.00929   0.00021   0.00064  -0.00114   1.58843
   A62        1.29800  -0.00397  -0.00002   0.03814   0.00065   1.29865
   A63        3.32402  -0.02515  -0.00022   0.06715   0.00922   3.33323
   A64        3.23167   0.00583  -0.00007   0.00076   0.00486   3.23653
   A65        3.07740  -0.00035  -0.00038   0.06066   0.00555   3.08295
   A66        3.08731  -0.00410  -0.00021  -0.01226  -0.00347   3.08384
    D1        3.11317  -0.00115   0.00000   0.06337   0.01530   3.12847
    D2       -1.02269   0.00087  -0.00013   0.03844   0.01010  -1.01259
    D3        1.02572  -0.00038   0.00023   0.00639   0.00257   1.02829
    D4        1.03871  -0.00037   0.00003   0.01935   0.00477   1.04347
    D5       -3.09715   0.00165  -0.00009  -0.00559  -0.00043  -3.09758
    D6       -1.04875   0.00040   0.00027  -0.03763  -0.00796  -1.05670
    D7       -1.08367  -0.00127   0.00011   0.02827   0.00548  -1.07819
    D8        1.06366   0.00074  -0.00002   0.00333   0.00028   1.06394
    D9        3.11206  -0.00050   0.00034  -0.02871  -0.00724   3.10482
   D10       -3.12089  -0.00492   0.00071  -0.10581  -0.02696   3.13534
   D11        0.00330  -0.00374   0.00019  -0.09736  -0.02407  -0.02077
   D12        2.90330  -0.00196   0.00065  -0.11085  -0.02493   2.87837
   D13        1.01538  -0.00718   0.00033   0.00207  -0.00277   1.01262
   D14       -2.14362  -0.00600  -0.00019   0.01051   0.00012  -2.14350
   D15        0.75638  -0.00422   0.00027  -0.00298  -0.00074   0.75565
   D16       -1.03830  -0.00482   0.00025   0.01029   0.00116  -1.03714
   D17        2.08589  -0.00363  -0.00028   0.01873   0.00404   2.08993
   D18       -1.29729  -0.00186   0.00019   0.00525   0.00319  -1.29411
   D19       -1.23631   0.00319   0.00039   0.02200   0.00535  -1.23096
   D20        2.86646  -0.00955   0.00049   0.02952   0.00750   2.87396
   D21       -3.02624   0.00208   0.00036   0.03509   0.00511  -3.02113
   D22        0.95356   0.00245  -0.00021  -0.01302  -0.00134   0.95222
   D23       -1.22686  -0.01029  -0.00011  -0.00550   0.00081  -1.22604
   D24       -0.83638   0.00134  -0.00024   0.00007  -0.00157  -0.83795
   D25        3.00555   0.00176   0.00007  -0.01569  -0.00494   3.00061
   D26        0.82513  -0.01099   0.00017  -0.00817  -0.00279   0.82235
   D27        1.21561   0.00065   0.00004  -0.00260  -0.00517   1.21044
   D28       -0.04773   0.01214  -0.00007  -0.03179  -0.00111  -0.04885
   D29        3.11026   0.01102   0.00043  -0.04047  -0.00392   3.10634
   D30        0.00205  -0.00080   0.00004   0.00532   0.00128   0.00333
   D31        3.12669   0.00055  -0.00047   0.01347   0.00403   3.13072
   D32       -2.45852  -0.00051  -0.00028   0.02980   0.00440  -2.45412
   D33       -0.51386   0.00296  -0.00017   0.01847   0.00365  -0.51021
   D34       -0.47572   0.00037  -0.00033   0.01143   0.00038  -0.47534
   D35        2.72015   0.00448  -0.00012   0.02369   0.00385   2.72400
   D36        0.08381   0.00094  -0.00147   0.00848  -0.00090   0.08291
   D37        1.12057  -0.00985  -0.00041   0.03810   0.00567   1.12625
   D38        2.04750   0.00084  -0.00015   0.01078   0.00312   2.05062
   D39        2.08564  -0.00175  -0.00031   0.00374  -0.00015   2.08549
   D40       -1.00167   0.00235  -0.00010   0.01600   0.00332  -0.99835
   D41        2.64517  -0.00118  -0.00145   0.00079  -0.00143   2.64374
   D42       -2.60125  -0.01197  -0.00039   0.03041   0.00515  -2.59611
   D43       -0.92824   0.01531   0.00001   0.02451   0.01296  -0.91529
   D44        2.23586   0.00975  -0.00001   0.09803   0.02310   2.25896
   D45        0.52031  -0.00442   0.00006  -0.00127  -0.00081   0.51950
   D46        0.62663  -0.00352   0.00014  -0.01529  -0.00183   0.62480
   D47        0.76700   0.00377   0.00011  -0.00028   0.00144   0.76844
   D48       -2.62128  -0.00678   0.00006  -0.07239  -0.00081  -2.62209
   D49       -1.27818  -0.01329   0.00001  -0.01946  -0.00028  -1.27846
   D50       -1.38482  -0.00257   0.00011   0.01979   0.00023  -1.38459
   D51       -1.27850  -0.00167   0.00020   0.00577  -0.00079  -1.27929
   D52       -1.13813   0.00562   0.00016   0.02078   0.00247  -1.13565
   D53        1.75677  -0.00493   0.00011  -0.05132   0.00023   1.75700
   D54        3.09987  -0.01144   0.00006   0.00160   0.00076   3.10063
   D55        1.04336  -0.00141   0.00050  -0.01741  -0.00546   1.03790
   D56        3.13744   0.00263   0.00003  -0.00056   0.00252   3.13995
   D57       -1.06077  -0.00154  -0.00004  -0.00785  -0.00112  -1.06189
   D58       -1.04595  -0.00095   0.00029  -0.00228  -0.00401  -1.04996
   D59        1.04812   0.00309  -0.00017   0.01456   0.00397   1.05209
   D60        3.13310  -0.00107  -0.00024   0.00727   0.00033   3.13343
   D61        3.12466  -0.00182   0.00025   0.00744  -0.00178   3.12288
   D62       -1.06445   0.00222  -0.00021   0.02429   0.00620  -1.05825
   D63        1.02053  -0.00195  -0.00028   0.01699   0.00256   1.02309
   D64       -1.14338   0.00103   0.00014  -0.04192  -0.00870  -1.15207
   D65        3.01238   0.00203  -0.00018   0.00547   0.00293   3.01531
   D66        0.94559   0.00218  -0.00008  -0.01405  -0.00374   0.94185
   D67        3.13722   0.00103   0.00014  -0.03390  -0.00478   3.13244
   D68        1.00979   0.00204  -0.00017   0.01350   0.00685   1.01664
   D69       -1.05700   0.00219  -0.00008  -0.00602   0.00018  -1.05682
   D70        2.74883  -0.00818   0.00002  -0.01073   0.00572   2.75455
   D71       -1.49931  -0.00788  -0.00005  -0.03389   0.00252  -1.49679
   D72       -0.48353  -0.00031  -0.00020   0.03062   0.01093  -0.47260
   D73        2.67608   0.00058   0.00010   0.05627   0.01678   2.69286
   D74       -2.98121  -0.00069   0.00051  -0.07557  -0.00715  -2.98836
   D75        3.07597  -0.00744   0.00050  -0.07957  -0.00968   3.06628
   D76        0.16038   0.00117   0.00051  -0.01943  -0.00715   0.15324
   D77       -1.13677   0.00606   0.00055  -0.05629  -0.00790  -1.14467
   D78       -2.09065   0.00270  -0.00028   0.03451   0.00505  -2.08560
   D79        1.03207   0.00178  -0.00060   0.00856  -0.00072   1.03135
   D80        0.02393   0.00363  -0.00037  -0.00580  -0.00208   0.02185
   D81       -3.13653   0.00271  -0.00069  -0.03176  -0.00785   3.13881
   D82        2.10712   0.00466   0.00006   0.00834   0.00175   2.10887
   D83       -1.05334   0.00374  -0.00026  -0.01762  -0.00402  -1.05736
   D84       -2.75969  -0.00024   0.00101   0.02463   0.00429  -2.75540
   D85        0.77087  -0.01009  -0.00043  -0.03688   0.00181   0.77268
   D86       -2.16202  -0.00133  -0.00030   0.04297  -0.00026  -2.16228
   D87       -2.20016   0.00020  -0.00013   0.01817   0.00301  -2.19715
   D88        0.88716  -0.00372  -0.00034   0.01127  -0.00046   0.88670
   D89        2.48674   0.01147  -0.00005   0.02291  -0.00229   2.48445
   D90        3.14060  -0.00065   0.00016  -0.00463  -0.00060   3.14000
   D91        0.01729   0.00026   0.00046   0.02269   0.00565   0.02294
         Item               Value     Threshold  Converged?
 Maximum Force            0.300988     0.000450     NO 
 RMS     Force            0.028208     0.000300     NO 
 Maximum Displacement     0.110008     0.001800     NO 
 RMS     Displacement     0.028134     0.001200     NO 
 Predicted change in Energy=-1.153142D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 21:47:35 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.369744    5.258456    0.140916
      2          6           0       -9.213341    4.322650   -0.211807
      3          1           0      -11.323740    4.729659    0.026400
      4          1           0      -10.391195    6.136269   -0.515997
      5          1           0      -10.277101    5.585595    1.193118
      6          6           0       -7.824724    4.974916   -0.101073
      7          8           0       -6.828414    4.313863   -0.354322
      8          8           0       -7.637296    6.234792    0.242504
      9          1           0       -8.354619    6.838702    0.451930
     10          7           0       -9.291163    3.155616    0.664501
     11          1           0       -9.339147    3.978261   -1.242130
     12          1           0       -9.044359    3.421023    1.622335
     13          1           0       -8.712948    2.333202    0.357064
     14          1           0       -3.978282   -0.829516    0.269201
     15          1           0       -6.424807   -0.472487    0.382906
     16          6           0       -3.896660    0.211298   -0.075321
     17          7           0       -6.293533    0.519435    0.162065
     18          1           0       -3.710859    0.864861    0.796757
     19          8           0       -5.881889    2.880694   -0.797543
     20          6           0       -5.195009    0.636535   -0.761660
     21          1           0       -3.045323    0.271033   -0.756993
     22          1           0       -7.154179    0.810094   -0.291291
     23          6           0       -5.098414    2.051723   -1.233384
     24          8           0       -4.169921    2.441134   -2.090743
     25          1           0       -5.372259   -0.011698   -1.635005
     26          1           0       -3.544764    1.789925   -2.439290
     27         29           0       -7.451075    2.654146   -0.207068
     28         17           0       -8.016853    2.152568   -1.813357
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528861   0.000000
     3  H    1.096745   2.162449   0.000000
     4  H    1.096609   2.183824   1.772678   0.000000
     5  H    1.105772   2.168047   1.785865   1.799260   0.000000
     6  C    2.572175   1.538171   3.509917   2.847398   2.839368
     7  O    3.698451   2.389197   4.530540   4.005085   3.988147
     8  O    2.903416   2.519246   3.987731   2.858144   2.879877
     9  H    2.579658   2.740158   3.666718   2.361765   2.411550
    10  N    2.420623   1.461485   2.648803   3.389386   2.675127
    11  H    2.147987   1.093617   2.472323   2.508202   3.064917
    12  H    2.706919   2.050747   3.074917   3.709312   2.527697
    13  H    3.368799   2.128829   3.559295   4.247596   3.704541
    14  H    8.827834   7.360844   9.215158   9.500745   9.037831
    15  H    6.961667   5.578794   7.154647   7.759892   7.224747
    16  C    8.211053   6.722273   8.694105   8.802186   8.438130
    17  N    6.250942   4.809315   6.561051   6.985659   6.526704
    18  H    8.004658   6.576535   8.572402   8.610340   8.096787
    19  O    5.164814   3.677077   5.806144   5.568831   5.531466
    20  C    6.996762   5.480581   7.411885   7.570189   7.358125
    21  H    8.906615   7.399816   9.435319   9.403240   9.184014
    22  H    5.505869   4.072409   5.731419   6.236739   5.895890
    23  C    6.321294   4.809714   6.892973   6.723964   6.722720
    24  O    7.166269   5.701455   7.803638   7.405275   7.613739
    25  H    7.476850   5.963722   7.788509   8.014949   7.961498
    26  H    8.078894   6.596146   8.673761   8.334469   8.539664
    27  Cu   3.927105   2.426831   4.399977   4.567814   4.305849
    28  Cl   4.359108   2.950560   4.578385   4.815654   5.092474
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.222194   0.000000
     8  O    1.319266   2.168055   0.000000
     9  H    2.015019   3.058457   0.960791   0.000000
    10  N    2.458942   2.905971   3.520608   3.806235   0.000000
    11  H    2.142151   2.684140   3.192549   3.467169   2.077087
    12  H    2.621493   3.100765   3.435266   3.677787   1.024108
    13  H    2.824444   2.824988   4.048772   4.520723   1.051292
    14  H    6.973066   5.913238   7.955724   8.831041   6.653138
    15  H    5.645193   4.859584   6.817436   7.561907   4.632324
    16  C    6.174335   5.050155   7.097596   8.004617   6.190074
    17  N    4.718591   3.866580   5.871753   6.653213   4.023392
    18  H    5.884091   4.789545   6.675347   7.574311   6.033642
    19  O    2.940314   1.773789   3.925956   4.831295   3.719718
    20  C    5.115987   4.044339   6.189797   7.065608   5.015793
    21  H    6.737909   5.551432   7.592868   8.531378   7.025097
    22  H    4.222743   3.519445   5.472266   6.191733   3.313867
    23  C    4.154510   2.980424   5.110992   6.029787   4.732831
    24  O    4.872004   3.686442   5.644340   6.581451   5.859093
    25  H    5.764881   4.740360   6.904642   7.757433   5.538720
    26  H    5.824902   4.636778   6.610423   7.548776   6.672310
    27  Cu   2.353045   1.778778   3.613561   4.331418   2.096909
    28  Cl   3.306733   2.865723   4.586413   5.215886   2.961377
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.933014   0.000000
    13  H    2.378186   1.701204   0.000000
    14  H    7.357833   6.750051   5.694521   0.000000
    15  H    5.562668   4.853623   3.620517   2.475052   0.000000
    16  C    6.721021   6.299459   5.280726   1.099386   2.658771
    17  N    4.817780   4.256601   3.030074   2.681703   1.024652
    18  H    6.747439   5.971747   5.231658   1.794643   3.053733
    19  O    3.654442   4.018579   3.106085   4.304337   3.596115
    20  C    5.345265   5.315477   4.062772   2.166196   2.013049
    21  H    7.320595   7.181370   6.133159   1.770507   3.643228
    22  H    3.964273   3.748559   2.273760   3.617844   1.622202
    23  C    4.657836   5.059703   3.958991   3.437149   3.277705
    24  O    5.459286   6.205423   5.161638   4.037724   4.437639
    25  H    5.640064   5.989838   4.541707   2.497599   2.322101
    26  H    6.308476   7.028714   5.901260   3.792800   4.623629
    27  Cu   2.527736   2.544281   1.419005   4.941966   3.343222
    28  Cl   2.325493   3.803778   2.286462   5.435065   3.774798
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.428230   0.000000
    18  H    1.105526   2.681857   0.000000
    19  O    3.404176   2.581830   3.364334   0.000000
    20  C    1.528921   1.440046   2.164139   2.347198   0.000000
    21  H    1.092254   3.384854   1.791567   3.854618   2.180543
    22  H    3.319131   1.015247   3.611551   2.482418   2.022305
    23  C    2.484449   2.392382   2.730462   1.221058   1.494861
    24  O    3.018074   3.643872   3.321601   2.190072   2.464517
    25  H    2.158642   2.088135   3.072796   3.054013   1.101978
    26  H    2.864305   3.992107   3.369767   3.057329   2.620698
    27  Cu   4.314943   2.456248   4.265960   1.691842   3.077037
    28  Cl   4.874966   3.088568   5.197352   2.473888   3.371532
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.170152   0.000000
    23  C    2.759165   2.579797   0.000000
    24  O    2.784412   3.847612   1.322424   0.000000
    25  H    2.503092   2.378266   2.119905   2.769422   0.000000
    26  H    2.320904   4.312986   1.984080   0.967667   2.689322
    27  Cu   5.039077   1.869698   2.636523   3.789403   3.669769
    28  Cl   5.419612   2.205251   2.977218   3.867700   3.421949
                   26         27         28
    26  H    0.000000
    27  Cu   4.581370   0.000000
    28  Cl   4.530219   1.775345   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 5.12D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.084186   -0.412781    0.047371
      2          6           0        2.562063   -0.318092    0.155035
      3          1           0        4.415580   -1.416483    0.339959
      4          1           0        4.579538    0.310089    0.706640
      5          1           0        4.395887   -0.234271   -0.998434
      6          6           0        1.993248    1.061646   -0.217449
      7          8           0        0.785856    1.245893   -0.172538
      8          8           0        2.743461    2.086115   -0.575365
      9          1           0        3.701705    2.046058   -0.632670
     10          7           0        1.981915   -1.348750   -0.703517
     11          1           0        2.266635   -0.533764    1.185668
     12          1           0        2.125107   -1.104695   -1.687758
     13          1           0        0.965755   -1.551169   -0.525578
     14          1           0       -4.613317   -0.826071   -1.406342
     15          1           0       -2.565780   -2.165818   -1.034113
     16          6           0       -4.037191    0.048366   -1.071547
     17          7           0       -2.039278   -1.310585   -0.830929
     18          1           0       -3.605489    0.553817   -1.954915
     19          8           0       -0.925824    0.842199    0.058783
     20          6           0       -2.910075   -0.395946   -0.138917
     21          1           0       -4.727289    0.729836   -0.569169
     22          1           0       -1.286077   -1.598726   -0.214173
     23          6           0       -2.116682    0.784047    0.322335
     24          8           0       -2.672209    1.783937    0.985974
     25          1           0       -3.344712   -0.891681    0.744085
     26          1           0       -3.615760    1.745308    1.197159
     27         29           0        0.165905   -0.420797   -0.215624
     28         17           0       -0.000297   -0.971327    1.464003
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1302124      0.3681122      0.3313951
 Leave Link  202 at Mon Jul 26 21:47:35 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1713.1056676473 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2040
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     125
 GePol: Fraction of low-weight points (<1% of avg)   =       6.13%
 GePol: Cavity surface area                          =    271.494 Ang**2
 GePol: Cavity volume                                =    285.486 Ang**3
 Leave Link  301 at Mon Jul 26 21:47:35 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.10D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.52D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 21:47:36 2021, MaxMem=  4294967296 cpu:         7.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 21:47:36 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000917    0.000946   -0.001433 Ang=  -0.22 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5028
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.75318360615    
 Leave Link  401 at Mon Jul 26 21:47:39 2021, MaxMem=  4294967296 cpu:        43.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12484800.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.44D-15 for   2013.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.51D-15 for   1697   1224.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.11D-15 for   2033.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.35D-13 for   1116   1095.
 E= -2747.17458890667    
 DIIS: error= 2.69D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17458890667     IErMin= 1 ErrMin= 2.69D-03
 ErrMax= 2.69D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-02 BMatP= 1.49D-02
 IDIUse=3 WtCom= 9.73D-01 WtEn= 2.69D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.503 Goal=   None    Shift=    0.000
 Gap=     0.505 Goal=   None    Shift=    0.000
 GapD=    0.503 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.12D-03 MaxDP=1.21D-01              OVMax= 8.61D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  9.82D-04    CP:  1.01D+00
 E= -2747.17648725444     Delta-E=       -0.001898347767 Rises=F Damp=F
 DIIS: error= 2.09D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17648725444     IErMin= 2 ErrMin= 2.09D-04
 ErrMax= 2.09D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-04 BMatP= 1.49D-02
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.09D-03
 Coeff-Com: -0.155D-01 0.102D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.154D-01 0.102D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.34D-04 MaxDP=2.52D-02 DE=-1.90D-03 OVMax= 2.68D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.85D-04    CP:  1.01D+00  1.08D+00
 E= -2747.17654433360     Delta-E=       -0.000057079160 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17654433360     IErMin= 3 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-04 BMatP= 2.54D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03
 Coeff-Com: -0.220D-01 0.464D+00 0.558D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.220D-01 0.463D+00 0.559D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.20D-05 MaxDP=5.47D-03 DE=-5.71D-05 OVMax= 1.44D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.79D-05    CP:  1.01D+00  1.08D+00  6.77D-01
 E= -2747.17658206739     Delta-E=       -0.000037733789 Rises=F Damp=F
 DIIS: error= 2.92D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17658206739     IErMin= 4 ErrMin= 2.92D-05
 ErrMax= 2.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.79D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.393D-02-0.754D-02 0.150D+00 0.862D+00
 Coeff:     -0.393D-02-0.754D-02 0.150D+00 0.862D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.87D-05 MaxDP=3.25D-03 DE=-3.77D-05 OVMax= 5.07D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.11D-05    CP:  1.01D+00  1.09D+00  7.37D-01  9.35D-01
 E= -2747.17658403711     Delta-E=       -0.000001969718 Rises=F Damp=F
 DIIS: error= 3.22D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17658403711     IErMin= 4 ErrMin= 2.92D-05
 ErrMax= 3.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 1.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-03-0.632D-01 0.300D-01 0.568D+00 0.465D+00
 Coeff:      0.142D-03-0.632D-01 0.300D-01 0.568D+00 0.465D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.43D-05 MaxDP=1.42D-03 DE=-1.97D-06 OVMax= 3.16D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.89D-06    CP:  1.01D+00  1.09D+00  7.64D-01  1.08D+00  5.78D-01
 E= -2747.17658525295     Delta-E=       -0.000001215843 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.17658525295     IErMin= 6 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-07 BMatP= 7.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.438D-03-0.271D-01-0.256D-02 0.163D+00 0.220D+00 0.647D+00
 Coeff:      0.438D-03-0.271D-01-0.256D-02 0.163D+00 0.220D+00 0.647D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.52D-06 MaxDP=4.11D-04 DE=-1.22D-06 OVMax= 2.48D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  1.01D+00  1.09D+00  7.61D-01  1.07D+00  6.86D-01
                    CP:  8.35D-01
 E= -2747.17658555982     Delta-E=       -0.000000306872 Rises=F Damp=F
 DIIS: error= 1.52D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.17658555982     IErMin= 7 ErrMin= 1.52D-05
 ErrMax= 1.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 5.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-03 0.105D-01-0.123D-01-0.131D+00-0.492D-01 0.212D+00
 Coeff-Com:  0.970D+00
 Coeff:      0.133D-03 0.105D-01-0.123D-01-0.131D+00-0.492D-01 0.212D+00
 Coeff:      0.970D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=3.49D-06 MaxDP=1.84D-04 DE=-3.07D-07 OVMax= 3.91D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.21D-06    CP:  1.01D+00  1.09D+00  7.59D-01  1.09D+00  7.43D-01
                    CP:  9.99D-01  1.60D+00
 E= -2747.17658591661     Delta-E=       -0.000000356790 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.17658591661     IErMin= 8 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-07 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-03 0.247D-01-0.448D-02-0.176D+00-0.174D+00-0.411D+00
 Coeff-Com:  0.487D+00 0.125D+01
 Coeff:     -0.255D-03 0.247D-01-0.448D-02-0.176D+00-0.174D+00-0.411D+00
 Coeff:      0.487D+00 0.125D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=5.02D-06 MaxDP=3.20D-04 DE=-3.57D-07 OVMax= 5.81D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.93D-06    CP:  1.01D+00  1.09D+00  7.55D-01  1.09D+00  8.52D-01
                    CP:  1.24D+00  2.62D+00  1.56D+00
 E= -2747.17658631602     Delta-E=       -0.000000399405 Rises=F Damp=F
 DIIS: error= 8.10D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.17658631602     IErMin= 9 ErrMin= 8.10D-06
 ErrMax= 8.10D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 1.46D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.168D-03 0.461D-03 0.633D-02 0.382D-01-0.333D-01-0.264D+00
 Coeff-Com: -0.494D+00 0.394D+00 0.135D+01
 Coeff:     -0.168D-03 0.461D-03 0.633D-02 0.382D-01-0.333D-01-0.264D+00
 Coeff:     -0.494D+00 0.394D+00 0.135D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.95D-06 MaxDP=3.52D-04 DE=-3.99D-07 OVMax= 5.71D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  1.01D+00  1.09D+00  7.50D-01  1.09D+00  9.17D-01
                    CP:  1.38D+00  3.00D+00  2.53D+00  1.98D+00
 E= -2747.17658655196     Delta-E=       -0.000000235947 Rises=F Damp=F
 DIIS: error= 3.68D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.17658655196     IErMin=10 ErrMin= 3.68D-06
 ErrMax= 3.68D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 6.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.716D-04-0.108D-01 0.340D-02 0.904D-01 0.515D-01 0.151D+00
 Coeff-Com: -0.363D+00-0.439D+00 0.314D+00 0.120D+01
 Coeff:      0.716D-04-0.108D-01 0.340D-02 0.904D-01 0.515D-01 0.151D+00
 Coeff:     -0.363D+00-0.439D+00 0.314D+00 0.120D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.73D-06 MaxDP=2.31D-04 DE=-2.36D-07 OVMax= 2.98D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  7.43D-07    CP:  1.01D+00  1.09D+00  7.49D-01  1.10D+00  9.37D-01
                    CP:  1.45D+00  3.00D+00  3.00D+00  2.76D+00  1.71D+00
 E= -2747.17658661252     Delta-E=       -0.000000060556 Rises=F Damp=F
 DIIS: error= 1.16D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.17658661252     IErMin=11 ErrMin= 1.16D-06
 ErrMax= 1.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-09 BMatP= 2.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.566D-04-0.381D-02-0.184D-03 0.243D-01 0.136D-01 0.125D+00
 Coeff-Com: -0.611D-01-0.199D+00-0.159D+00 0.415D+00 0.846D+00
 Coeff:      0.566D-04-0.381D-02-0.184D-03 0.243D-01 0.136D-01 0.125D+00
 Coeff:     -0.611D-01-0.199D+00-0.159D+00 0.415D+00 0.846D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=8.61D-07 MaxDP=7.84D-05 DE=-6.06D-08 OVMax= 9.21D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.29D-07    CP:  1.01D+00  1.09D+00  7.49D-01  1.10D+00  9.37D-01
                    CP:  1.49D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.42D+00
 E= -2747.17658662069     Delta-E=       -0.000000008172 Rises=F Damp=F
 DIIS: error= 7.99D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.17658662069     IErMin=12 ErrMin= 7.99D-07
 ErrMax= 7.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-09 BMatP= 7.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.679D-05 0.271D-02-0.136D-02-0.240D-01-0.215D-01 0.664D-02
 Coeff-Com:  0.901D-01 0.114D+00-0.185D+00-0.306D+00 0.274D+00 0.105D+01
 Coeff:     -0.679D-05 0.271D-02-0.136D-02-0.240D-01-0.215D-01 0.664D-02
 Coeff:      0.901D-01 0.114D+00-0.185D+00-0.306D+00 0.274D+00 0.105D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.72D-07 MaxDP=5.44D-05 DE=-8.17D-09 OVMax= 7.62D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.57D-07    CP:  1.01D+00  1.09D+00  7.50D-01  1.10D+00  9.33D-01
                    CP:  1.52D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.85D+00  1.88D+00
 E= -2747.17658662514     Delta-E=       -0.000000004453 Rises=F Damp=F
 DIIS: error= 5.25D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.17658662514     IErMin=13 ErrMin= 5.25D-07
 ErrMax= 5.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-09 BMatP= 2.86D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04 0.121D-02-0.172D-03-0.783D-02-0.917D-02-0.176D-01
 Coeff-Com:  0.139D-01 0.662D-01 0.102D-01-0.131D+00-0.175D+00 0.192D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.134D-04 0.121D-02-0.172D-03-0.783D-02-0.917D-02-0.176D-01
 Coeff:      0.139D-01 0.662D-01 0.102D-01-0.131D+00-0.175D+00 0.192D+00
 Coeff:      0.106D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=4.58D-07 MaxDP=6.00D-05 DE=-4.45D-09 OVMax= 4.85D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.85D-07    CP:  1.01D+00  1.09D+00  7.50D-01  1.10D+00  9.32D-01
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  2.11D+00  2.52D+00  1.54D+00
 E= -2747.17658662738     Delta-E=       -0.000000002240 Rises=F Damp=F
 DIIS: error= 4.93D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.17658662738     IErMin=14 ErrMin= 4.93D-07
 ErrMax= 4.93D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-05-0.181D-02 0.894D-03 0.170D-01 0.110D-01 0.186D-04
 Coeff-Com: -0.713D-01-0.711D-01 0.138D+00 0.198D+00-0.234D+00-0.679D+00
 Coeff-Com:  0.143D+00 0.155D+01
 Coeff:      0.320D-05-0.181D-02 0.894D-03 0.170D-01 0.110D-01 0.186D-04
 Coeff:     -0.713D-01-0.711D-01 0.138D+00 0.198D+00-0.234D+00-0.679D+00
 Coeff:      0.143D+00 0.155D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=6.80D-07 MaxDP=6.62D-05 DE=-2.24D-09 OVMax= 7.40D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.79D-07    CP:  1.01D+00  1.09D+00  7.49D-01  1.10D+00  9.32D-01
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.01D+00
                    CP:  2.43D+00  3.00D+00  2.43D+00  2.42D+00
 E= -2747.17658663027     Delta-E=       -0.000000002886 Rises=F Damp=F
 DIIS: error= 4.12D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.17658663027     IErMin=15 ErrMin= 4.12D-07
 ErrMax= 4.12D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-10 BMatP= 6.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-04-0.143D-02 0.397D-03 0.111D-01 0.935D-02 0.135D-01
 Coeff-Com: -0.289D-01-0.777D-01 0.427D-01 0.153D+00 0.543D-01-0.350D+00
 Coeff-Com: -0.718D+00 0.436D+00 0.146D+01
 Coeff:      0.103D-04-0.143D-02 0.397D-03 0.111D-01 0.935D-02 0.135D-01
 Coeff:     -0.289D-01-0.777D-01 0.427D-01 0.153D+00 0.543D-01-0.350D+00
 Coeff:     -0.718D+00 0.436D+00 0.146D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.51D-07 MaxDP=7.14D-05 DE=-2.89D-09 OVMax= 8.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.14D-07    CP:  1.01D+00  1.09D+00  7.49D-01  1.10D+00  9.33D-01
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.05D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  2.68D+00
 E= -2747.17658663238     Delta-E=       -0.000000002114 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.17658663238     IErMin=16 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-10 BMatP= 3.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-05 0.974D-03-0.607D-03-0.100D-01-0.543D-02 0.330D-02
 Coeff-Com:  0.550D-01 0.226D-01-0.947D-01-0.115D+00 0.218D+00 0.443D+00
 Coeff-Com: -0.333D+00-0.119D+01 0.565D+00 0.144D+01
 Coeff:      0.124D-05 0.974D-03-0.607D-03-0.100D-01-0.543D-02 0.330D-02
 Coeff:      0.550D-01 0.226D-01-0.947D-01-0.115D+00 0.218D+00 0.443D+00
 Coeff:     -0.333D+00-0.119D+01 0.565D+00 0.144D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.38D-07 MaxDP=7.67D-05 DE=-2.11D-09 OVMax= 8.26D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.86D-07    CP:  1.01D+00  1.09D+00  7.49D-01  1.10D+00  9.36D-01
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00
 E= -2747.17658663344     Delta-E=       -0.000000001061 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.17658663344     IErMin=17 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-11 BMatP= 1.75D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.302D-05 0.697D-03-0.277D-03-0.600D-02-0.423D-02-0.384D-02
 Coeff-Com:  0.238D-01 0.276D-01-0.344D-01-0.768D-01 0.360D-01 0.217D+00
 Coeff-Com:  0.157D+00-0.438D+00-0.318D+00 0.350D+00 0.107D+01
 Coeff:     -0.302D-05 0.697D-03-0.277D-03-0.600D-02-0.423D-02-0.384D-02
 Coeff:      0.238D-01 0.276D-01-0.344D-01-0.768D-01 0.360D-01 0.217D+00
 Coeff:      0.157D+00-0.438D+00-0.318D+00 0.350D+00 0.107D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.70D-07 MaxDP=3.55D-05 DE=-1.06D-09 OVMax= 2.98D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.34D-08    CP:  1.01D+00  1.09D+00  7.48D-01  1.10D+00  9.37D-01
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.47D+00
 E= -2747.17658663350     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.39D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.17658663350     IErMin=18 ErrMin= 4.39D-08
 ErrMax= 4.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-12 BMatP= 3.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.737D-06-0.420D-04 0.503D-04 0.608D-03 0.181D-03-0.114D-02
 Coeff-Com: -0.495D-02 0.587D-03 0.102D-01 0.648D-02-0.320D-01-0.354D-01
 Coeff-Com:  0.868D-01 0.126D+00-0.159D+00-0.177D+00 0.180D+00 0.999D+00
 Coeff:     -0.737D-06-0.420D-04 0.503D-04 0.608D-03 0.181D-03-0.114D-02
 Coeff:     -0.495D-02 0.587D-03 0.102D-01 0.648D-02-0.320D-01-0.354D-01
 Coeff:      0.868D-01 0.126D+00-0.159D+00-0.177D+00 0.180D+00 0.999D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=5.26D-08 MaxDP=4.59D-06 DE=-5.46D-11 OVMax= 5.86D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.97D-08    CP:  1.01D+00  1.09D+00  7.48D-01  1.10D+00  9.37D-01
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.55D+00  1.29D+00
 E= -2747.17658663363     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 3.81D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.17658663363     IErMin=19 ErrMin= 3.81D-08
 ErrMax= 3.81D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-12 BMatP= 6.92D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-06-0.213D-03 0.985D-04 0.193D-02 0.125D-02 0.758D-03
 Coeff-Com: -0.868D-02-0.734D-02 0.132D-01 0.238D-01-0.218D-01-0.718D-01
 Coeff-Com: -0.159D-01 0.169D+00 0.283D-01-0.150D+00-0.238D+00 0.335D+00
 Coeff-Com:  0.941D+00
 Coeff:      0.597D-06-0.213D-03 0.985D-04 0.193D-02 0.125D-02 0.758D-03
 Coeff:     -0.868D-02-0.734D-02 0.132D-01 0.238D-01-0.218D-01-0.718D-01
 Coeff:     -0.159D-01 0.169D+00 0.283D-01-0.150D+00-0.238D+00 0.335D+00
 Coeff:      0.941D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=2.11D-06 DE=-1.26D-10 OVMax= 2.32D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.11D-08    CP:  1.01D+00  1.09D+00  7.48D-01  1.10D+00  9.38D-01
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.58D+00  1.41D+00  1.36D+00
 E= -2747.17658663354     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 2.96D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.17658663363     IErMin=20 ErrMin= 2.96D-08
 ErrMax= 2.96D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-12 BMatP= 3.33D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-06 0.293D-04-0.283D-04-0.367D-03-0.186D-03 0.687D-03
 Coeff-Com:  0.244D-02 0.439D-03-0.580D-02-0.402D-02 0.161D-01 0.216D-01
 Coeff-Com: -0.453D-01-0.643D-01 0.719D-01 0.982D-01-0.924D-01-0.491D+00
 Coeff-Com: -0.987D-02 0.150D+01
 Coeff:      0.338D-06 0.293D-04-0.283D-04-0.367D-03-0.186D-03 0.687D-03
 Coeff:      0.244D-02 0.439D-03-0.580D-02-0.402D-02 0.161D-01 0.216D-01
 Coeff:     -0.453D-01-0.643D-01 0.719D-01 0.982D-01-0.924D-01-0.491D+00
 Coeff:     -0.987D-02 0.150D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=2.27D-08 MaxDP=2.55D-06 DE= 8.46D-11 OVMax= 2.28D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.17658663352     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 1.93D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.17658663363     IErMin=20 ErrMin= 1.93D-08
 ErrMax= 1.93D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-13 BMatP= 1.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-03-0.616D-04-0.110D-02-0.750D-03-0.141D-03 0.496D-02
 Coeff-Com:  0.409D-02-0.833D-02-0.134D-01 0.149D-01 0.434D-01-0.363D-03
 Coeff-Com: -0.103D+00-0.156D-02 0.970D-01 0.113D+00-0.257D+00-0.509D+00
 Coeff-Com:  0.225D+00 0.139D+01
 Coeff:      0.118D-03-0.616D-04-0.110D-02-0.750D-03-0.141D-03 0.496D-02
 Coeff:      0.409D-02-0.833D-02-0.134D-01 0.149D-01 0.434D-01-0.363D-03
 Coeff:     -0.103D+00-0.156D-02 0.970D-01 0.113D+00-0.257D+00-0.509D+00
 Coeff:      0.225D+00 0.139D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.76D-08 MaxDP=1.42D-06 DE= 2.36D-11 OVMax= 1.67D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.76D-08    CP:  1.00D+00
 E= -2747.17658663355     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 7.45D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.17658663363     IErMin=20 ErrMin= 7.45D-09
 ErrMax= 7.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-13 BMatP= 5.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.240D-05 0.240D-04 0.338D-05-0.217D-03-0.281D-03 0.125D-03
 Coeff-Com:  0.104D-02 0.178D-03-0.338D-02-0.341D-02 0.122D-01 0.102D-01
 Coeff-Com: -0.164D-01-0.239D-01 0.281D-01 0.129D+00-0.107D-01-0.414D+00
 Coeff-Com:  0.376D-01 0.125D+01
 Coeff:      0.240D-05 0.240D-04 0.338D-05-0.217D-03-0.281D-03 0.125D-03
 Coeff:      0.104D-02 0.178D-03-0.338D-02-0.341D-02 0.122D-01 0.102D-01
 Coeff:     -0.164D-01-0.239D-01 0.281D-01 0.129D+00-0.107D-01-0.414D+00
 Coeff:      0.376D-01 0.125D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=7.96D-09 MaxDP=6.71D-07 DE=-3.18D-11 OVMax= 7.90D-07

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17658663     A.U. after   22 cycles
            NFock= 22  Conv=0.80D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7556 S= 0.5028
 <L.S>= 0.000000000000E+00
 KE= 2.741435698822D+03 PE=-9.933254541295D+03 EE= 2.731536588193D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7556,   after     0.7500
 Leave Link  502 at Mon Jul 26 21:51:04 2021, MaxMem=  4294967296 cpu:      3266.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76070969D+02


 **** Warning!!: The largest beta MO coefficient is  0.75392580D+02

 Leave Link  801 at Mon Jul 26 21:51:04 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 21:51:05 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 21:51:05 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     196
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 21:55:42 2021, MaxMem=  4294967296 cpu:      4412.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.35D+02 1.95D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.13D+00 4.78D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.18D-01 1.36D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 4.99D-03 9.19D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.39D-05 8.72D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.37D-07 5.37D-05.
     83 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.19D-09 3.97D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.05D-11 4.94D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.54D-13 3.98D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 5.50D-15 4.10D-09.
      2 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 2.50D-16 1.21D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   635 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.35 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:14:16 2021, MaxMem=  4294967296 cpu:     17817.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     196
 Leave Link  701 at Mon Jul 26 22:14:24 2021, MaxMem=  4294967296 cpu:       128.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:14:25 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:18:10 2021, MaxMem=  4294967296 cpu:      3610.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.52445064D-02-3.93113771D-01-1.32878132D+00
 Polarizability= 1.96855740D+02-1.31329784D+00 1.48017873D+02
                -8.12578599D+00-8.15384056D-01 1.39172494D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000100041    0.003889617    0.007907231
      2        6          -0.027317473    0.026363541    0.003800871
      3        1           0.008934186    0.003205829    0.000838373
      4        1           0.000785098   -0.005935755    0.004595675
      5        1          -0.004119056   -0.001647647   -0.011611978
      6        6          -0.008323681    0.051797883   -0.000195924
      7        8          -0.071581835    0.197327264    0.058527618
      8        8           0.006343641   -0.008408477   -0.004525770
      9        1          -0.008167775   -0.011698097   -0.003485792
     10        7           0.014358991    0.002457560    0.012261140
     11        1           0.002463837    0.007389579    0.008399171
     12        1          -0.005195110   -0.009913248   -0.007472086
     13        1          -0.090677595   -0.012582708    0.037739396
     14        1          -0.000171964    0.009818308   -0.003121954
     15        1           0.001293281    0.015081700    0.002437606
     16        6           0.006252178    0.001139858    0.008227215
     17        7          -0.010514235   -0.015210092    0.010304232
     18        1          -0.000879880   -0.008865855   -0.009745356
     19        8           0.198448843   -0.098337131   -0.074630118
     20        6           0.009289150   -0.019173024   -0.011376418
     21        1          -0.003376297   -0.000989680    0.004081974
     22        1           0.009884048   -0.030713088   -0.000839822
     23        6           0.023689579   -0.016455207   -0.008695191
     24        8          -0.014501871    0.002382424    0.011434477
     25        1           0.005996287    0.007251799    0.000793592
     26        1          -0.009946382   -0.001501768    0.008777706
     27       29           0.077499763    0.014363624    0.211755076
     28       17          -0.110365688   -0.101037212   -0.256180945
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.256180945 RMS     0.055724914
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 22:18:10 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.295505574 RMS     0.028032173
 Search for a local minimum.
 Step number  14 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28032D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.56555.
 Iteration  1 RMS(Cart)=  0.01389134 RMS(Int)=  0.00075774
 SLEqS3 Cycle:   263 Max:0.959506E-03 RMS: 40.0541     Conv:0.295506E-03
 Iteration  2 RMS(Cart)=  0.00216719 RMS(Int)=  0.00020644
 SLEqS3 Cycle:    15 Max:0.849850E-03 RMS: 7.86768     Conv:0.580435E-04
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020643
 ITry= 1 IFail=0 DXMaxC= 6.27D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88913  -0.00406  -0.00084   0.00000  -0.00072   2.88841
    R2        2.07255  -0.00941   0.00236   0.00000   0.00230   2.07484
    R3        2.07229  -0.00752   0.00392   0.00000   0.00390   2.07619
    R4        2.08961  -0.01188  -0.00546   0.00000  -0.00534   2.08427
    R5        2.90672   0.00334  -0.00411   0.00000  -0.00450   2.90222
    R6        2.76181   0.01739   0.00868   0.00000   0.00856   2.77037
    R7        2.06664  -0.01053   0.00413   0.00000   0.00401   2.07065
    R8        2.30961  -0.00658   0.00101   0.00000   0.00072   2.31033
    R9        2.49305  -0.02154   0.00094   0.00000   0.00110   2.49415
   R10        4.44661   0.05125  -0.00002   0.00000   0.00001   4.44662
   R11        3.35198   0.15375   0.00053   0.00000   0.00013   3.35210
   R12        3.36140   0.06321  -0.00292   0.00000  -0.00280   3.35861
   R13        1.81563  -0.00202   0.00151   0.00000   0.00153   1.81717
   R14        1.93528  -0.01082   0.00480   0.00000   0.00494   1.94022
   R15        1.98665  -0.00763   0.00455   0.00000   0.00474   1.99140
   R16        3.96258   0.03442   0.01157   0.00000   0.01166   3.97425
   R17        2.68153   0.07522   0.00509   0.00000   0.00520   2.68673
   R18        2.07754  -0.01025   0.00004   0.00000   0.00000   2.07754
   R19        1.93631  -0.01424   0.00202   0.00000   0.00197   1.93828
   R20        2.08914  -0.01309  -0.00609   0.00000  -0.00597   2.08317
   R21        2.88924   0.00097   0.00206   0.00000   0.00229   2.89154
   R22        2.06406  -0.00524   0.00753   0.00000   0.00752   2.07158
   R23        2.72129   0.02364   0.01596   0.00000   0.01614   2.73743
   R24        1.91854   0.01232   0.00761   0.00000   0.00826   1.92680
   R25        2.30747   0.00953   0.00080   0.00000   0.00028   2.30775
   R26        3.19712   0.10367  -0.00253   0.00000  -0.00241   3.19470
   R27        2.82488   0.00811  -0.00274   0.00000  -0.00292   2.82196
   R28        2.08244  -0.00585   0.00367   0.00000   0.00356   2.08600
   R29        3.53322   0.03655  -0.00002   0.00000   0.00001   3.53322
   R30        2.49902  -0.03001  -0.00452   0.00000  -0.00455   2.49447
   R31        1.82863  -0.00858  -0.00487   0.00000  -0.00491   1.82372
   R32        3.35492   0.29551  -0.00497   0.00000  -0.00509   3.34983
    A1        1.91636  -0.00302  -0.00305   0.00000  -0.00293   1.91342
    A2        1.94611  -0.00123  -0.01090   0.00000  -0.01084   1.93527
    A3        1.91479   0.00596   0.01440   0.00000   0.01431   1.92910
    A4        1.88219   0.00136   0.00224   0.00000   0.00228   1.88447
    A5        1.89112  -0.00126  -0.00116   0.00000  -0.00119   1.88993
    A6        1.91223  -0.00192  -0.00161   0.00000  -0.00169   1.91054
    A7        1.98960  -0.00369  -0.00228   0.00000  -0.00248   1.98712
    A8        1.88616   0.00551   0.01460   0.00000   0.01464   1.90080
    A9        1.89980   0.00001  -0.01290   0.00000  -0.01268   1.88711
   A10        1.92146  -0.00008  -0.00494   0.00000  -0.00492   1.91654
   A11        1.88096   0.00073   0.00260   0.00000   0.00265   1.88361
   A12        1.88316  -0.00256   0.00288   0.00000   0.00277   1.88594
   A13        2.08477   0.01481   0.00456   0.00000   0.00474   2.08952
   A14        2.15552  -0.00782  -0.00526   0.00000  -0.00534   2.15018
   A15        1.28895   0.00565   0.00610   0.00000   0.00624   1.29520
   A16        2.04281  -0.00699   0.00068   0.00000   0.00058   2.04338
   A17        2.76809   0.00243  -0.00076   0.00000  -0.00088   2.76721
   A18        2.74864   0.00014   0.00019   0.00000   0.00037   2.74901
   A19        2.15431  -0.02638  -0.02137   0.00000  -0.02123   2.13308
   A20        1.91880  -0.00363   0.00045   0.00000   0.00036   1.91916
   A21        2.00429   0.02947  -0.00274   0.00000  -0.00262   2.00167
   A22        1.46562   0.00872   0.00052   0.00000   0.00063   1.46625
   A23        1.92165  -0.00470   0.00219   0.00000   0.00216   1.92382
   A24        1.81239  -0.00224  -0.00028   0.00000  -0.00046   1.81193
   A25        1.90176  -0.00070  -0.00278   0.00000  -0.00285   1.89892
   A26        1.91871  -0.00216  -0.00268   0.00000  -0.00254   1.91617
   A27        1.88097  -0.00011   0.00069   0.00000   0.00066   1.88163
   A28        1.90965   0.00260   0.00952   0.00000   0.00948   1.91913
   A29        1.90602  -0.00148  -0.00311   0.00000  -0.00317   1.90285
   A30        1.94606   0.00175  -0.00189   0.00000  -0.00183   1.94423
   A31        1.89094  -0.00149   0.00212   0.00000   0.00211   1.89305
   A32        1.83878  -0.00277   0.00295   0.00000   0.00287   1.84165
   A33        1.91448   0.00911  -0.00460   0.00000  -0.00413   1.91034
   A34        2.25079  -0.00123  -0.00488   0.00000  -0.00452   2.24627
   A35        1.91477   0.00138   0.00438   0.00000   0.00453   1.91930
   A36        1.92846  -0.00057   0.00840   0.00000   0.00790   1.93636
   A37        1.90578  -0.00071  -0.00593   0.00000  -0.00568   1.90009
   A38        1.90572   0.00081  -0.01023   0.00000  -0.01004   1.89567
   A39        1.91541   0.00113   0.00283   0.00000   0.00260   1.91801
   A40        1.89357  -0.00207   0.00056   0.00000   0.00070   1.89426
   A41        1.97889   0.00826   0.00634   0.00000   0.00528   1.98417
   A42        2.08130   0.00456   0.01347   0.00000   0.01304   2.09434
   A43        2.07373  -0.00596  -0.01443   0.00000  -0.01433   2.05940
   A44        2.12790   0.00139   0.00102   0.00000   0.00135   2.12925
   A45        2.08168  -0.01870  -0.00009   0.00000  -0.00008   2.08160
   A46        1.16589  -0.00903  -0.00284   0.00000  -0.00297   1.16292
   A47        1.63480  -0.00999  -0.00398   0.00000  -0.00404   1.63075
   A48        1.60173   0.01615   0.00123   0.00000   0.00096   1.60270
   A49        3.14159   0.00300   0.00000   0.00000   0.00000   3.14159
   A50        1.84294   0.00596   0.00037   0.00000   0.00042   1.84337
   A51        1.68952  -0.01797  -0.00281   0.00000  -0.00303   1.68649
   A52        2.15944  -0.01913  -0.00376   0.00000  -0.00390   2.15554
   A53        2.60794   0.00581  -0.00013   0.00000  -0.00004   2.60789
   A54        1.87577   0.01429   0.00149   0.00000   0.00153   1.87730
   A55        2.75699   0.00657  -0.00153   0.00000  -0.00195   2.75503
   A56        1.97571   0.01152   0.00284   0.00000   0.00297   1.97867
   A57        1.73552  -0.00657  -0.00025   0.00000  -0.00012   1.73539
   A58        1.50680   0.01253   0.00398   0.00000   0.00404   1.51084
   A59        1.58320  -0.00750  -0.00183   0.00000  -0.00183   1.58137
   A60        1.53986  -0.01878  -0.00123   0.00000  -0.00096   1.53889
   A61        1.58843   0.00874   0.00065   0.00000   0.00081   1.58925
   A62        1.29865  -0.00445  -0.00037   0.00000  -0.00042   1.29823
   A63        3.33323  -0.02630  -0.00521   0.00000  -0.00479   3.32845
   A64        3.23653   0.00616  -0.00275   0.00000  -0.00308   3.23345
   A65        3.08295  -0.00023  -0.00314   0.00000  -0.00281   3.08014
   A66        3.08384  -0.00365   0.00196   0.00000   0.00188   3.08572
    D1        3.12847  -0.00151  -0.00865   0.00000  -0.00857   3.11990
    D2       -1.01259  -0.00002  -0.00571   0.00000  -0.00573  -1.01831
    D3        1.02829  -0.00003  -0.00146   0.00000  -0.00137   1.02692
    D4        1.04347  -0.00044  -0.00270   0.00000  -0.00269   1.04078
    D5       -3.09758   0.00105   0.00024   0.00000   0.00015  -3.09743
    D6       -1.05670   0.00104   0.00450   0.00000   0.00451  -1.05219
    D7       -1.07819  -0.00125  -0.00310   0.00000  -0.00305  -1.08124
    D8        1.06394   0.00024  -0.00016   0.00000  -0.00021   1.06373
    D9        3.10482   0.00022   0.00410   0.00000   0.00415   3.10897
   D10        3.13534  -0.00317   0.01525   0.00000   0.01496  -3.13288
   D11       -0.02077  -0.00267   0.01361   0.00000   0.01354  -0.00724
   D12        2.87837  -0.00059   0.01410   0.00000   0.01391   2.89228
   D13        1.01262  -0.00769   0.00156   0.00000   0.00135   1.01397
   D14       -2.14350  -0.00719  -0.00007   0.00000  -0.00008  -2.14357
   D15        0.75565  -0.00511   0.00042   0.00000   0.00030   0.75595
   D16       -1.03714  -0.00500  -0.00065   0.00000  -0.00079  -1.03793
   D17        2.08993  -0.00450  -0.00229   0.00000  -0.00222   2.08772
   D18       -1.29411  -0.00242  -0.00180   0.00000  -0.00184  -1.29595
   D19       -1.23096   0.00376  -0.00302   0.00000  -0.00284  -1.23380
   D20        2.87396  -0.00948  -0.00424   0.00000  -0.00403   2.86993
   D21       -3.02113   0.00301  -0.00289   0.00000  -0.00257  -3.02370
   D22        0.95222   0.00283   0.00076   0.00000   0.00073   0.95295
   D23       -1.22604  -0.01042  -0.00046   0.00000  -0.00046  -1.22651
   D24       -0.83795   0.00208   0.00089   0.00000   0.00100  -0.83695
   D25        3.00061   0.00218   0.00279   0.00000   0.00278   3.00340
   D26        0.82235  -0.01107   0.00158   0.00000   0.00159   0.82394
   D27        1.21044   0.00143   0.00292   0.00000   0.00306   1.21350
   D28       -0.04885   0.01154   0.00063   0.00000   0.00062  -0.04822
   D29        3.10634   0.01109   0.00222   0.00000   0.00202   3.10836
   D30        0.00333  -0.00037  -0.00072   0.00000  -0.00082   0.00251
   D31        3.13072   0.00028  -0.00228   0.00000  -0.00218   3.12854
   D32       -2.45412  -0.00084  -0.00249   0.00000  -0.00242  -2.45654
   D33       -0.51021   0.00219  -0.00206   0.00000  -0.00198  -0.51219
   D34       -0.47534   0.00032  -0.00021   0.00000  -0.00003  -0.47537
   D35        2.72400   0.00397  -0.00218   0.00000  -0.00191   2.72209
   D36        0.08291   0.00078   0.00051   0.00000   0.00066   0.08356
   D37        1.12625  -0.00986  -0.00321   0.00000  -0.00304   1.12320
   D38        2.05062   0.00025  -0.00177   0.00000  -0.00183   2.04880
   D39        2.08549  -0.00163   0.00008   0.00000   0.00012   2.08561
   D40       -0.99835   0.00202  -0.00188   0.00000  -0.00175  -1.00011
   D41        2.64374  -0.00117   0.00081   0.00000   0.00081   2.64455
   D42       -2.59611  -0.01181  -0.00291   0.00000  -0.00289  -2.59900
   D43       -0.91529   0.01457  -0.00733   0.00000  -0.00766  -0.92295
   D44        2.25896   0.00899  -0.01306   0.00000  -0.01274   2.24622
   D45        0.51950  -0.00478   0.00046   0.00000   0.00035   0.51985
   D46        0.62480  -0.00365   0.00104   0.00000   0.00094   0.62574
   D47        0.76844   0.00408  -0.00081   0.00000  -0.00068   0.76776
   D48       -2.62209  -0.00660   0.00046   0.00000   0.00035  -2.62174
   D49       -1.27846  -0.01327   0.00016   0.00000   0.00005  -1.27841
   D50       -1.38459  -0.00305  -0.00013   0.00000  -0.00018  -1.38477
   D51       -1.27929  -0.00193   0.00045   0.00000   0.00042  -1.27888
   D52       -1.13565   0.00580  -0.00140   0.00000  -0.00121  -1.13686
   D53        1.75700  -0.00488  -0.00013   0.00000  -0.00018   1.75682
   D54        3.10063  -0.01155  -0.00043   0.00000  -0.00048   3.10015
   D55        1.03790  -0.00004   0.00309   0.00000   0.00304   1.04095
   D56        3.13995   0.00150  -0.00142   0.00000  -0.00148   3.13847
   D57       -1.06189  -0.00184   0.00063   0.00000   0.00061  -1.06128
   D58       -1.04996   0.00054   0.00227   0.00000   0.00224  -1.04772
   D59        1.05209   0.00208  -0.00224   0.00000  -0.00229   1.04981
   D60        3.13343  -0.00126  -0.00019   0.00000  -0.00019   3.13324
   D61        3.12288  -0.00049   0.00100   0.00000   0.00105   3.12393
   D62       -1.05825   0.00105  -0.00351   0.00000  -0.00348  -1.06173
   D63        1.02309  -0.00228  -0.00145   0.00000  -0.00139   1.02170
   D64       -1.15207   0.00190   0.00492   0.00000   0.00480  -1.14727
   D65        3.01531   0.00123  -0.00166   0.00000  -0.00139   3.01392
   D66        0.94185   0.00259   0.00211   0.00000   0.00225   0.94410
   D67        3.13244   0.00118   0.00270   0.00000   0.00243   3.13487
   D68        1.01664   0.00051  -0.00387   0.00000  -0.00376   1.01288
   D69       -1.05682   0.00187  -0.00010   0.00000  -0.00012  -1.05695
   D70        2.75455  -0.00872  -0.00323   0.00000  -0.00329   2.75125
   D71       -1.49679  -0.00752  -0.00142   0.00000  -0.00130  -1.49809
   D72       -0.47260  -0.00079  -0.00618   0.00000  -0.00624  -0.47884
   D73        2.69286  -0.00012  -0.00949   0.00000  -0.00924   2.68362
   D74       -2.98836  -0.00090   0.00404   0.00000   0.00362  -2.98474
   D75        3.06628  -0.00822   0.00548   0.00000   0.00485   3.07113
   D76        0.15324   0.00053   0.00404   0.00000   0.00362   0.15685
   D77       -1.14467   0.00582   0.00447   0.00000   0.00410  -1.14057
   D78       -2.08560   0.00185  -0.00286   0.00000  -0.00236  -2.08797
   D79        1.03135   0.00105   0.00041   0.00000   0.00055   1.03190
   D80        0.02185   0.00372   0.00118   0.00000   0.00170   0.02355
   D81        3.13881   0.00293   0.00444   0.00000   0.00461  -3.13977
   D82        2.10887   0.00434  -0.00099   0.00000  -0.00057   2.10829
   D83       -1.05736   0.00355   0.00227   0.00000   0.00234  -1.05503
   D84       -2.75540  -0.00039  -0.00243   0.00000  -0.00228  -2.75768
   D85        0.77268  -0.00945  -0.00102   0.00000  -0.00088   0.77180
   D86       -2.16228  -0.00109   0.00015   0.00000   0.00036  -2.16192
   D87       -2.19715  -0.00003  -0.00170   0.00000  -0.00159  -2.19874
   D88        0.88670  -0.00354   0.00026   0.00000   0.00029   0.88698
   D89        2.48445   0.01097   0.00129   0.00000   0.00142   2.48587
   D90        3.14000  -0.00049   0.00034   0.00000   0.00013   3.14013
   D91        0.02294   0.00016  -0.00320   0.00000  -0.00309   0.01985
         Item               Value     Threshold  Converged?
 Maximum Force            0.295506     0.000450     NO 
 RMS     Force            0.028032     0.000300     NO 
 Maximum Displacement     0.062668     0.001800     NO 
 RMS     Displacement     0.015554     0.001200     NO 
 Predicted change in Energy=-1.035408D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:18:11 2021, MaxMem=  4294967296 cpu:         5.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.370317    5.274562    0.127049
      2          6           0       -9.218718    4.326264   -0.205820
      3          1           0      -11.327234    4.750901    0.002131
      4          1           0      -10.369028    6.143402   -0.545408
      5          1           0      -10.298092    5.618757    1.172422
      6          6           0       -7.829839    4.971699   -0.091479
      7          8           0       -6.832082    4.311465   -0.342992
      8          8           0       -7.644920    6.232038    0.253991
      9          1           0       -8.377639    6.820728    0.457083
     10          7           0       -9.296981    3.156543    0.674427
     11          1           0       -9.347206    3.983350   -1.238558
     12          1           0       -9.049740    3.423277    1.634572
     13          1           0       -8.717398    2.332847    0.364413
     14          1           0       -3.962952   -0.843579    0.249688
     15          1           0       -6.418995   -0.479424    0.394894
     16          6           0       -3.880703    0.199893   -0.086538
     17          7           0       -6.286584    0.513115    0.172667
     18          1           0       -3.679375    0.840102    0.787995
     19          8           0       -5.882869    2.880098   -0.786559
     20          6           0       -5.184921    0.631323   -0.760480
     21          1           0       -3.032908    0.263326   -0.778601
     22          1           0       -7.150049    0.808390   -0.282153
     23          6           0       -5.102877    2.048492   -1.224042
     24          8           0       -4.188061    2.450404   -2.086612
     25          1           0       -5.364375   -0.014821   -1.637298
     26          1           0       -3.561509    1.808758   -2.443097
     27         29           0       -7.451038    2.651772   -0.197729
     28         17           0       -8.015209    2.149067   -1.801256
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528480   0.000000
     3  H    1.097960   2.160879   0.000000
     4  H    1.098674   2.177275   1.776800   0.000000
     5  H    1.102946   2.176037   1.783785   1.797560   0.000000
     6  C    2.567782   1.535788   3.505607   2.833094   2.847525
     7  O    3.696972   2.390620   4.529746   3.988352   4.002339
     8  O    2.891481   2.514009   3.977013   2.840363   2.873839
     9  H    2.543681   2.714628   3.631979   2.330104   2.375833
    10  N    2.436734   1.466016   2.667561   3.399795   2.704204
    11  H    2.139829   1.095740   2.459462   2.488052   3.064566
    12  H    2.728333   2.056935   3.100713   3.727186   2.567508
    13  H    3.382628   2.133119   3.576237   4.251587   3.734793
    14  H    8.860079   7.386327   9.251601   9.512512   9.096550
    15  H    6.985201   5.594098   7.183409   7.768446   7.269096
    16  C    8.240932   6.748004   8.727562   8.811028   8.493053
    17  N    6.272984   4.825014   6.587568   6.991574   6.569572
    18  H    8.054190   6.620068   8.625640   8.640278   8.172560
    19  O    5.167719   3.681920   5.810597   5.552741   5.552661
    20  C    7.016816   5.498341   7.435086   7.569956   7.399671
    21  H    8.931420   7.422923   9.462754   9.404698   9.234177
    22  H    5.521256   4.081746   5.750920   6.236464   5.930059
    23  C    6.322887   4.813020   6.895587   6.705310   6.743893
    24  O    7.148178   5.688913   7.786072   7.363280   7.615263
    25  H    7.493327   5.979140   7.807402   8.010150   7.998331
    26  H    8.060851   6.583863   8.656894   8.290517   8.542225
    27  Cu   3.937854   2.434888   4.412615   4.563664   4.334285
    28  Cl   4.362753   2.955340   4.581621   4.803367   5.108137
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.222574   0.000000
     8  O    1.319848   2.169262   0.000000
     9  H    2.004973   3.053731   0.961603   0.000000
    10  N    2.456401   2.905979   3.516353   3.784003   0.000000
    11  H    2.143600   2.689896   3.190936   3.444702   2.084620
    12  H    2.620118   3.101233   3.430548   3.657988   1.026720
    13  H    2.821194   2.823078   4.045503   4.501678   1.053803
    14  H    6.991900   5.929389   7.976293   8.847264   6.680812
    15  H    5.651706   4.864949   6.823963   7.558596   4.645557
    16  C    6.194016   5.067685   7.118431   8.022058   6.217469
    17  N    4.725503   3.871812   5.878585   6.651270   4.037569
    18  H    5.921986   4.823800   6.714438   7.612560   6.077524
    19  O    2.940854   1.773856   3.927221   4.826913   3.723850
    20  C    5.126599   4.053502   6.200706   7.069982   5.034356
    21  H    6.756587   5.568744   7.613306   8.549421   7.051285
    22  H    4.222749   3.518002   5.472504   6.180749   3.322377
    23  C    4.155016   2.981182   5.113572   6.026980   4.735237
    24  O    4.857986   3.673500   5.632855   6.566786   5.850045
    25  H    5.773514   4.748278   6.913835   7.758282   5.555810
    26  H    5.809729   4.622838   6.596510   7.531667   6.665667
    27  Cu   2.353049   1.777298   3.613854   4.320597   2.103082
    28  Cl   3.305291   2.863963   4.586045   5.201525   2.964279
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.942286   0.000000
    13  H    2.385442   1.706691   0.000000
    14  H    7.382703   6.782284   5.719056   0.000000
    15  H    5.582019   4.867104   3.632142   2.487135   0.000000
    16  C    6.747173   6.330195   5.305324   1.099384   2.671361
    17  N    4.837508   4.270977   3.042539   2.691805   1.025695
    18  H    6.790525   6.019162   5.271564   1.790244   3.066137
    19  O    3.663754   4.023182   3.107857   4.315745   3.601340
    20  C    5.365562   5.335552   4.079089   2.165406   2.022767
    21  H    7.343058   7.211863   6.156528   1.774148   3.659830
    22  H    3.977761   3.757699   2.280044   3.628972   1.628281
    23  C    4.664570   5.063540   3.958385   3.440259   3.277725
    24  O    5.448476   6.199163   5.151334   4.044663   4.440589
    25  H    5.657501   6.008958   4.556442   2.492296   2.336212
    26  H    6.297146   7.025293   5.894063   3.800939   4.631975
    27  Cu   2.540054   2.551156   1.421754   4.958266   3.349732
    28  Cl   2.335688   3.807727   2.284068   5.439034   3.778881
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.439992   0.000000
    18  H    1.102365   2.698720   0.000000
    19  O    3.417923   2.585674   3.390603   0.000000
    20  C    1.530135   1.448585   2.169800   2.354740   0.000000
    21  H    1.096236   3.399076   1.790200   3.869088   2.183326
    22  H    3.331239   1.019617   3.632052   2.480351   2.030241
    23  C    2.490973   2.389423   2.744970   1.221208   1.493315
    24  O    3.026477   3.641597   3.333946   2.178795   2.461993
    25  H    2.156905   2.098848   3.074438   3.061561   1.103864
    26  H    2.871185   3.993363   3.375225   3.046408   2.617827
    27  Cu   4.332594   2.463128   4.298749   1.690565   3.087749
    28  Cl   4.881975   3.092063   5.216998   2.472021   3.375988
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.182631   0.000000
    23  C    2.769478   2.572143   0.000000
    24  O    2.797961   3.837402   1.320018   0.000000
    25  H    2.500093   2.388038   2.120477   2.768200   0.000000
    26  H    2.332022   4.306742   1.979743   0.965069   2.687950
    27  Cu   5.055884   1.869701   2.632704   3.775639   3.679300
    28  Cl   5.424497   2.203086   2.970685   3.849583   3.425817
                   26         27         28
    26  H    0.000000
    27  Cu   4.569550   0.000000
    28  Cl   4.512562   1.772653   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.38D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.091847   -0.401718    0.064389
      2          6           0        2.568201   -0.320161    0.154409
      3          1           0        4.426309   -1.402263    0.368625
      4          1           0        4.563469    0.331311    0.733213
      5          1           0        4.428186   -0.224365   -0.970942
      6          6           0        1.996445    1.054418   -0.222780
      7          8           0        0.789037    1.241370   -0.179152
      8          8           0        2.749942    2.076174   -0.583690
      9          1           0        3.708309    2.014358   -0.632598
     10          7           0        1.985449   -1.353873   -0.706431
     11          1           0        2.275870   -0.534772    1.188397
     12          1           0        2.129097   -1.110018   -1.693372
     13          1           0        0.966953   -1.554753   -0.525286
     14          1           0       -4.639693   -0.818614   -1.380402
     15          1           0       -2.576790   -2.164901   -1.037206
     16          6           0       -4.059789    0.056937   -1.055184
     17          7           0       -2.049845   -1.308654   -0.834171
     18          1           0       -3.648040    0.560814   -1.945004
     19          8           0       -0.923736    0.842925    0.053688
     20          6           0       -2.922156   -0.388314   -0.133850
     21          1           0       -4.745330    0.741412   -0.542095
     22          1           0       -1.291604   -1.595166   -0.215624
     23          6           0       -2.113911    0.782304    0.320442
     24          8           0       -2.650357    1.784572    0.991361
     25          1           0       -3.354215   -0.882094    0.753856
     26          1           0       -3.589696    1.756226    1.210900
     27         29           0        0.164241   -0.422013   -0.218792
     28         17           0       -0.002821   -0.970719    1.458501
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1341924      0.3669743      0.3306201
 Leave Link  202 at Mon Jul 26 22:18:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1712.3186831203 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2046
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.15D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     128
 GePol: Fraction of low-weight points (<1% of avg)   =       6.26%
 GePol: Cavity surface area                          =    271.711 Ang**2
 GePol: Cavity volume                                =    285.526 Ang**3
 Leave Link  301 at Mon Jul 26 22:18:11 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.14D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.59D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:18:11 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:18:12 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000622    0.000407   -0.000664 Ang=  -0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000292   -0.000540    0.000769 Ang=   0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 4.34D-01
 Max alpha theta=  0.955 degrees.
 Max  beta theta=  0.968 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5028
 Leave Link  401 at Mon Jul 26 22:18:13 2021, MaxMem=  4294967296 cpu:        15.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12558348.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.44D-15 for   2043.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.01D-15 for   1879    267.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   2043.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.46D-10 for   1121   1100.
 Iteration    2 A*A^-1 deviation from unit magnitude is 7.22D-15 for    377.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.86D-15 for   1698   1137.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    759.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.07D-16 for   1417    622.
 E= -2747.17705998968    
 DIIS: error= 1.51D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17705998968     IErMin= 1 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-05 BMatP= 3.77D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   133.538 Goal=   None    Shift=    0.000
 Gap=   205.785 Goal=   None    Shift=    0.000
 RMSDP=5.45D-05 MaxDP=8.17D-03              OVMax= 2.60D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.48D-05    CP:  1.00D+00
 E= -2747.17706241513     Delta-E=       -0.000002425446 Rises=F Damp=F
 DIIS: error= 8.88D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17706241513     IErMin= 2 ErrMin= 8.88D-06
 ErrMax= 8.88D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-07 BMatP= 3.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.115D-01 0.101D+01
 Coeff:     -0.115D-01 0.101D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=5.51D-06 MaxDP=5.46D-04 DE=-2.43D-06 OVMax= 6.38D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.28D-06    CP:  1.00D+00  1.07D+00
 E= -2747.17706248494     Delta-E=       -0.000000069808 Rises=F Damp=F
 DIIS: error= 4.21D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.17706248494     IErMin= 3 ErrMin= 4.21D-06
 ErrMax= 4.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-07 BMatP= 2.17D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.923D-02 0.412D+00 0.598D+00
 Coeff:     -0.923D-02 0.412D+00 0.598D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.24D-06 MaxDP=5.30D-04 DE=-6.98D-08 OVMax= 2.96D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.00D+00  1.10D+00  9.01D-01
 E= -2747.17706250613     Delta-E=       -0.000000021196 Rises=F Damp=F
 DIIS: error= 1.59D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17706250613     IErMin= 4 ErrMin= 1.59D-06
 ErrMax= 1.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-08 BMatP= 1.21D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-02-0.567D-01 0.244D+00 0.814D+00
 Coeff:     -0.122D-02-0.567D-01 0.244D+00 0.814D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.33D-07 MaxDP=3.90D-05 DE=-2.12D-08 OVMax= 1.23D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.52D-07    CP:  1.00D+00  1.11D+00  1.00D+00  9.12D-01
 E= -2747.17706250965     Delta-E=       -0.000000003516 Rises=F Damp=F
 DIIS: error= 7.26D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17706250965     IErMin= 5 ErrMin= 7.26D-07
 ErrMax= 7.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 1.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.673D-04-0.665D-01 0.949D-01 0.465D+00 0.507D+00
 Coeff:      0.673D-04-0.665D-01 0.949D-01 0.465D+00 0.507D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.50D-07 MaxDP=2.37D-05 DE=-3.52D-09 OVMax= 5.75D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  1.10D+00  1.03D+00  9.67D-01  6.00D-01
 E= -2747.17706251038     Delta-E=       -0.000000000730 Rises=F Damp=F
 DIIS: error= 3.76D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.17706251038     IErMin= 6 ErrMin= 3.76D-07
 ErrMax= 3.76D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.67D-10 BMatP= 4.35D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.185D-03-0.291D-01 0.223D-01 0.147D+00 0.289D+00 0.571D+00
 Coeff:      0.185D-03-0.291D-01 0.223D-01 0.147D+00 0.289D+00 0.571D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.27D-07 MaxDP=9.31D-06 DE=-7.30D-10 OVMax= 2.87D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.62D-08    CP:  1.00D+00  1.10D+00  1.04D+00  9.47D-01  7.35D-01
                    CP:  8.95D-01
 E= -2747.17706251063     Delta-E=       -0.000000000246 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.17706251063     IErMin= 7 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-10 BMatP= 5.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.575D-04 0.563D-02-0.158D-01-0.666D-01-0.428D-02 0.202D+00
 Coeff-Com:  0.879D+00
 Coeff:      0.575D-04 0.563D-02-0.158D-01-0.666D-01-0.428D-02 0.202D+00
 Coeff:      0.879D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.38D-08 MaxDP=6.95D-06 DE=-2.46D-10 OVMax= 5.33D-06

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.35D-08    CP:  1.00D+00  1.11D+00  1.04D+00  9.51D-01  7.67D-01
                    CP:  1.02D+00  1.09D+00
 E= -2747.17706251068     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 1.98D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.17706251068     IErMin= 8 ErrMin= 1.98D-07
 ErrMax= 1.98D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-11 BMatP= 1.13D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.409D-04 0.140D-01-0.162D-01-0.888D-01-0.115D+00-0.151D+00
 Coeff-Com:  0.465D+00 0.892D+00
 Coeff:     -0.409D-04 0.140D-01-0.162D-01-0.888D-01-0.115D+00-0.151D+00
 Coeff:      0.465D+00 0.892D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=6.55D-08 MaxDP=5.32D-06 DE=-5.55D-11 OVMax= 5.59D-06

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.39D-08    CP:  1.00D+00  1.11D+00  1.04D+00  9.42D-01  8.20D-01
                    CP:  1.10D+00  1.51D+00  1.37D+00
 E= -2747.17706251078     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 1.63D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.17706251078     IErMin= 9 ErrMin= 1.63D-07
 ErrMax= 1.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 6.95D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.492D-04 0.134D-02 0.354D-02 0.104D-01-0.374D-01-0.193D+00
 Coeff-Com: -0.343D+00 0.181D+00 0.138D+01
 Coeff:     -0.492D-04 0.134D-02 0.354D-02 0.104D-01-0.374D-01-0.193D+00
 Coeff:     -0.343D+00 0.181D+00 0.138D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=8.35D-08 MaxDP=7.38D-06 DE=-9.82D-11 OVMax= 7.91D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.81D-08    CP:  1.00D+00  1.11D+00  1.04D+00  9.31D-01  8.58D-01
                    CP:  1.15D+00  1.91D+00  2.12D+00  2.19D+00
 E= -2747.17706251086     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.17706251086     IErMin=10 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 3.04D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-04-0.843D-02 0.100D-01 0.581D-01 0.598D-01 0.752D-01
 Coeff-Com: -0.357D+00-0.568D+00 0.274D+00 0.146D+01
 Coeff:      0.171D-04-0.843D-02 0.100D-01 0.581D-01 0.598D-01 0.752D-01
 Coeff:     -0.357D+00-0.568D+00 0.274D+00 0.146D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=7.98D-08 MaxDP=5.88D-06 DE=-8.46D-11 OVMax= 7.92D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.94D-08    CP:  1.00D+00  1.10D+00  1.04D+00  9.24D-01  8.83D-01
                    CP:  1.15D+00  2.24D+00  2.90D+00  3.00D+00  1.75D+00
 E= -2747.17706251096     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.17706251096     IErMin=11 ErrMin= 4.91D-08
 ErrMax= 4.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-12 BMatP= 1.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-04-0.388D-02 0.300D-02 0.226D-01 0.293D-01 0.101D+00
 Coeff-Com: -0.954D-01-0.274D+00-0.227D+00 0.640D+00 0.805D+00
 Coeff:      0.186D-04-0.388D-02 0.300D-02 0.226D-01 0.293D-01 0.101D+00
 Coeff:     -0.954D-01-0.274D+00-0.227D+00 0.640D+00 0.805D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.87D-08 MaxDP=3.25D-06 DE=-9.91D-11 OVMax= 2.94D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.25D-08    CP:  1.00D+00  1.10D+00  1.04D+00  9.22D-01  8.85D-01
                    CP:  1.17D+00  2.30D+00  3.00D+00  3.00D+00  2.15D+00
                    CP:  1.58D+00
 E= -2747.17706251099     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.40D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.17706251099     IErMin=12 ErrMin= 2.40D-08
 ErrMax= 2.40D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-12 BMatP= 4.93D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-05 0.219D-02-0.333D-02-0.159D-01-0.204D-01 0.169D-01
 Coeff-Com:  0.799D-01 0.160D+00-0.173D+00-0.363D+00 0.216D+00 0.110D+01
 Coeff:     -0.124D-05 0.219D-02-0.333D-02-0.159D-01-0.204D-01 0.169D-01
 Coeff:      0.799D-01 0.160D+00-0.173D+00-0.363D+00 0.216D+00 0.110D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=1.44D-06 DE=-2.46D-11 OVMax= 2.12D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.58D-09    CP:  1.00D+00  1.10D+00  1.04D+00  9.23D-01  8.84D-01
                    CP:  1.18D+00  2.32D+00  3.00D+00  3.00D+00  2.40D+00
                    CP:  2.02D+00  1.51D+00
 E= -2747.17706251093     Delta-E=        0.000000000059 Rises=F Damp=F
 DIIS: error= 1.58D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -2747.17706251099     IErMin=13 ErrMin= 1.58D-08
 ErrMax= 1.58D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-13 BMatP= 1.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.463D-05 0.139D-02-0.142D-02-0.839D-02-0.130D-01-0.136D-01
 Coeff-Com:  0.277D-01 0.108D+00 0.906D-02-0.217D+00-0.144D+00 0.191D+00
 Coeff-Com:  0.106D+01
 Coeff:     -0.463D-05 0.139D-02-0.142D-02-0.839D-02-0.130D-01-0.136D-01
 Coeff:      0.277D-01 0.108D+00 0.906D-02-0.217D+00-0.144D+00 0.191D+00
 Coeff:      0.106D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=9.81D-07 DE= 5.91D-11 OVMax= 1.22D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.82D-09    CP:  1.00D+00  1.10D+00  1.04D+00  9.23D-01  8.82D-01
                    CP:  1.19D+00  2.33D+00  3.00D+00  3.00D+00  2.49D+00
                    CP:  2.22D+00  1.75D+00  1.71D+00
 E= -2747.17706251090     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -2747.17706251099     IErMin=14 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.77D-13 BMatP= 6.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-06-0.115D-02 0.172D-02 0.878D-02 0.822D-02-0.446D-02
 Coeff-Com: -0.547D-01-0.727D-01 0.905D-01 0.199D+00-0.121D+00-0.638D+00
 Coeff-Com:  0.144D+00 0.144D+01
 Coeff:      0.338D-06-0.115D-02 0.172D-02 0.878D-02 0.822D-02-0.446D-02
 Coeff:     -0.547D-01-0.727D-01 0.905D-01 0.199D+00-0.121D+00-0.638D+00
 Coeff:      0.144D+00 0.144D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=9.73D-07 DE= 2.64D-11 OVMax= 1.39D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.92D-09    CP:  1.00D+00  1.10D+00  1.04D+00  9.23D-01  8.80D-01
                    CP:  1.19D+00  2.34D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  2.40D+00  2.06D+00  2.58D+00  2.05D+00
 E= -2747.17706251093     Delta-E=       -0.000000000028 Rises=F Damp=F
 DIIS: error= 8.08D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -2747.17706251099     IErMin=15 ErrMin= 8.08D-09
 ErrMax= 8.08D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-13 BMatP= 3.77D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.311D-05-0.120D-02 0.131D-02 0.793D-02 0.928D-02 0.862D-02
 Coeff-Com: -0.319D-01-0.882D-01 0.180D-01 0.190D+00 0.688D-01-0.298D+00
 Coeff-Com: -0.623D+00 0.392D+00 0.135D+01
 Coeff:      0.311D-05-0.120D-02 0.131D-02 0.793D-02 0.928D-02 0.862D-02
 Coeff:     -0.319D-01-0.882D-01 0.180D-01 0.190D+00 0.688D-01-0.298D+00
 Coeff:     -0.623D+00 0.392D+00 0.135D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.08D-06 DE=-2.82D-11 OVMax= 1.35D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.10D-09    CP:  1.00D+00  1.10D+00  1.04D+00  9.23D-01  8.79D-01
                    CP:  1.19D+00  2.34D+00  3.00D+00  3.00D+00  2.65D+00
                    CP:  2.56D+00  2.32D+00  3.00D+00  3.00D+00  2.02D+00
 E= -2747.17706251096     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 5.90D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -2747.17706251099     IErMin=16 ErrMin= 5.90D-09
 ErrMax= 5.90D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-14 BMatP= 1.92D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-06 0.724D-03-0.118D-02-0.553D-02-0.544D-02 0.278D-02
 Coeff-Com:  0.431D-01 0.345D-01-0.615D-01-0.128D+00 0.111D+00 0.442D+00
 Coeff-Com: -0.197D+00-0.101D+01 0.157D+00 0.162D+01
 Coeff:      0.105D-06 0.724D-03-0.118D-02-0.553D-02-0.544D-02 0.278D-02
 Coeff:      0.431D-01 0.345D-01-0.615D-01-0.128D+00 0.111D+00 0.442D+00
 Coeff:     -0.197D+00-0.101D+01 0.157D+00 0.162D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=9.65D-07 DE=-3.37D-11 OVMax= 1.43D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.19D-09    CP:  1.00D+00  1.10D+00  1.04D+00  9.23D-01  8.79D-01
                    CP:  1.19D+00  2.37D+00  3.00D+00  3.00D+00  2.73D+00
                    CP:  2.72D+00  2.54D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00
 E= -2747.17706251098     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 3.51D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=12 EnMin= -2747.17706251099     IErMin=17 ErrMin= 3.51D-09
 ErrMax= 3.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 8.93D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.948D-06 0.507D-03-0.652D-03-0.346D-02-0.403D-02-0.203D-02
 Coeff-Com:  0.195D-01 0.313D-01-0.171D-01-0.832D-01 0.419D-02 0.172D+00
 Coeff-Com:  0.154D+00-0.300D+00-0.396D+00 0.321D+00 0.110D+01
 Coeff:     -0.948D-06 0.507D-03-0.652D-03-0.346D-02-0.403D-02-0.203D-02
 Coeff:      0.195D-01 0.313D-01-0.171D-01-0.832D-01 0.419D-02 0.172D+00
 Coeff:      0.154D+00-0.300D+00-0.396D+00 0.321D+00 0.110D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.76D-09 MaxDP=4.90D-07 DE=-1.46D-11 OVMax= 5.87D-07

 Error on total polarization charges =  0.01295
 SCF Done:  E(UBHandHLYP) =  -2747.17706251     A.U. after   17 cycles
            NFock= 17  Conv=0.48D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5028
 <L.S>= 0.000000000000E+00
 KE= 2.741407628974D+03 PE=-9.931677931933D+03 EE= 2.730774557327D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:20:50 2021, MaxMem=  4294967296 cpu:      2488.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76559316D+02


 **** Warning!!: The largest beta MO coefficient is  0.75832004D+02

 Leave Link  801 at Mon Jul 26 22:20:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:20:50 2021, MaxMem=  4294967296 cpu:         7.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:20:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     197
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:25:27 2021, MaxMem=  4294967296 cpu:      4417.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.35D+02 1.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.17D+00 4.67D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.22D-01 1.38D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 4.99D-03 9.17D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.44D-05 8.97D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.46D-07 5.45D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.26D-09 4.04D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.08D-11 4.83D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.60D-13 3.88D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 5.41D-15 3.65D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 3.50D-16 1.35D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.63 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 22:43:59 2021, MaxMem=  4294967296 cpu:     17782.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     197
 Leave Link  701 at Mon Jul 26 22:44:07 2021, MaxMem=  4294967296 cpu:       129.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 22:44:07 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 22:47:50 2021, MaxMem=  4294967296 cpu:      3562.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.32541447D-02-3.99545150D-01-1.29739186D+00
 Polarizability= 1.97339201D+02-1.47159585D+00 1.48185619D+02
                -8.11019504D+00-6.76078856D-01 1.39376901D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001488549    0.003288240    0.005829693
      2        6          -0.026324987    0.023747999    0.003514310
      3        1           0.009368949    0.003893226    0.000939482
      4        1          -0.000107888   -0.006843177    0.005363560
      5        1          -0.002954377   -0.001986867   -0.009944888
      6        6          -0.006441439    0.052329833   -0.000710912
      7        8          -0.072204458    0.197732524    0.058749056
      8        8           0.004134325   -0.008605326   -0.004342523
      9        1          -0.006393976   -0.011153705   -0.003381873
     10        7           0.014320704    0.004153208    0.011843367
     11        1           0.003414237    0.006764644    0.009871053
     12        1          -0.005464750   -0.010374420   -0.009639080
     13        1          -0.090809956   -0.010741011    0.037787181
     14        1          -0.000090783    0.009758598   -0.003311867
     15        1           0.001437337    0.015800119    0.001712974
     16        6           0.007361730    0.000385839    0.005388859
     17        7          -0.008830083   -0.015079669    0.006060816
     18        1          -0.001391875   -0.007144083   -0.008537468
     19        8           0.197008271   -0.100033111   -0.072334281
     20        6           0.004362700   -0.019721693   -0.007968953
     21        1          -0.005417368   -0.001306036    0.005563923
     22        1           0.012901390   -0.032017313    0.000843020
     23        6           0.024577122   -0.013190946   -0.010102252
     24        8          -0.013003613    0.002737060    0.010483499
     25        1           0.005445333    0.008119706    0.002030094
     26        1          -0.008004246   -0.003198505    0.007779346
     27       29           0.076158478    0.014905852    0.215356441
     28       17          -0.111562227   -0.102220986   -0.258842574
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.258842574 RMS     0.055993274
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 22:47:50 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.298642271 RMS     0.028122323
 Search for a local minimum.
 Step number  15 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28122D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.66746.
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 1 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 2 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 3 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 4 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 5 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 6 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 7 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 8 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry= 9 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.00726466 RMS(Int)=  0.00043581
 SLEqS3 Cycle:   613 Max:0.414806E-03 RMS:0.770009E-04 Conv:0.153218E-03
 New curvilinear step failed, DQL= 5.44D+00 SP=-4.09D-02.
 ITry=10 IFail=1 DXMaxC= 2.94D-02 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00168590 RMS(Int)=  0.00207640 XScale=  5.00094119
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00168589 RMS(Int)=  0.00156054 XScale=  2.49971615
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00168585 RMS(Int)=  0.00104795 XScale=  1.66630297
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00168577 RMS(Int)=  0.00054646 XScale=  1.24973467
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00168557 RMS(Int)=  0.00017539 XScale=  0.99997344
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00001539 RMS(Int)=  0.00011379 XScale=  1.00038702
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.00011024 XScale=  1.00040680
 TrRot=  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88841  -0.00417  -0.00052   0.00000  -0.00052   2.88789
    R2        2.07484  -0.01014   0.00125   0.00000   0.00125   2.07609
    R3        2.07619  -0.00869   0.00202   0.00000   0.00202   2.07822
    R4        2.08427  -0.01023  -0.00288   0.00000  -0.00288   2.08138
    R5        2.90222   0.00433  -0.00185   0.00000  -0.00185   2.90037
    R6        2.77037   0.01441   0.00452   0.00000   0.00452   2.77489
    R7        2.07065  -0.01182   0.00219   0.00000   0.00219   2.07284
    R8        2.31033  -0.00722   0.00071   0.00000   0.00071   2.31104
    R9        2.49415  -0.02120   0.00038   0.00000   0.00038   2.49453
   R10        4.44662   0.05073  -0.00003   0.00000  -0.00003   4.44658
   R11        3.35210   0.15378   0.00054   0.00000   0.00054   3.35264
   R12        3.35861   0.06341  -0.00158   0.00000  -0.00158   3.35703
   R13        1.81717  -0.00267   0.00075   0.00000   0.00075   1.81792
   R14        1.94022  -0.01303   0.00237   0.00000   0.00237   1.94259
   R15        1.99140  -0.00916   0.00221   0.00000   0.00221   1.99361
   R16        3.97425   0.03342   0.00587   0.00000   0.00587   3.98012
   R17        2.68673   0.07454   0.00254   0.00000   0.00254   2.68927
   R18        2.07754  -0.01026   0.00005   0.00000   0.00005   2.07758
   R19        1.93828  -0.01510   0.00106   0.00000   0.00106   1.93935
   R20        2.08317  -0.01118  -0.00321   0.00000  -0.00321   2.07996
   R21        2.89154  -0.00050   0.00090   0.00000   0.00090   2.89244
   R22        2.07158  -0.00778   0.00386   0.00000   0.00386   2.07545
   R23        2.73743   0.01819   0.00807   0.00000   0.00807   2.74550
   R24        1.92680   0.00894   0.00347   0.00000   0.00347   1.93027
   R25        2.30775   0.01043   0.00076   0.00000   0.00076   2.30851
   R26        3.19470   0.10403  -0.00138   0.00000  -0.00137   3.19333
   R27        2.82196   0.00858  -0.00129   0.00000  -0.00129   2.82066
   R28        2.08600  -0.00724   0.00196   0.00000   0.00196   2.08796
   R29        3.53322   0.03613  -0.00003   0.00000  -0.00002   3.53320
   R30        2.49447  -0.02664  -0.00230   0.00000  -0.00230   2.49218
   R31        1.82372  -0.00594  -0.00247   0.00000  -0.00247   1.82125
   R32        3.34983   0.29864  -0.00247   0.00000  -0.00247   3.34736
    A1        1.91342  -0.00239  -0.00164   0.00000  -0.00164   1.91178
    A2        1.93527  -0.00023  -0.00563   0.00000  -0.00563   1.92963
    A3        1.92910   0.00418   0.00744   0.00000   0.00744   1.93654
    A4        1.88447   0.00062   0.00113   0.00000   0.00113   1.88560
    A5        1.88993  -0.00086  -0.00057   0.00000  -0.00057   1.88936
    A6        1.91054  -0.00144  -0.00077   0.00000  -0.00078   1.90977
    A7        1.98712  -0.00316  -0.00103   0.00000  -0.00103   1.98609
    A8        1.90080   0.00361   0.00746   0.00000   0.00746   1.90826
    A9        1.88711   0.00086  -0.00675   0.00000  -0.00675   1.88036
   A10        1.91654   0.00098  -0.00255   0.00000  -0.00255   1.91399
   A11        1.88361   0.00027   0.00130   0.00000   0.00130   1.88491
   A12        1.88594  -0.00266   0.00155   0.00000   0.00154   1.88748
   A13        2.08952   0.01396   0.00221   0.00000   0.00221   2.09173
   A14        2.15018  -0.00681  -0.00264   0.00000  -0.00264   2.14753
   A15        1.29520   0.00449   0.00303   0.00000   0.00303   1.29823
   A16        2.04338  -0.00714   0.00042   0.00000   0.00042   2.04381
   A17        2.76721   0.00254  -0.00031   0.00000  -0.00031   2.76690
   A18        2.74901   0.00007  -0.00002   0.00000  -0.00002   2.74898
   A19        2.13308  -0.02363  -0.01105   0.00000  -0.01105   2.12203
   A20        1.91916  -0.00360   0.00029   0.00000   0.00029   1.91945
   A21        2.00167   0.02908  -0.00148   0.00000  -0.00148   2.00019
   A22        1.46625   0.00835   0.00019   0.00000   0.00019   1.46644
   A23        1.92382  -0.00470   0.00114   0.00000   0.00114   1.92496
   A24        1.81193  -0.00193  -0.00003   0.00000  -0.00003   1.81190
   A25        1.89892  -0.00012  -0.00138   0.00000  -0.00138   1.89754
   A26        1.91617  -0.00197  -0.00147   0.00000  -0.00147   1.91471
   A27        1.88163  -0.00019   0.00037   0.00000   0.00037   1.88201
   A28        1.91913   0.00140   0.00490   0.00000   0.00490   1.92404
   A29        1.90285  -0.00092  -0.00155   0.00000  -0.00155   1.90130
   A30        1.94423   0.00173  -0.00101   0.00000  -0.00101   1.94322
   A31        1.89305  -0.00209   0.00109   0.00000   0.00109   1.89414
   A32        1.84165  -0.00315   0.00157   0.00000   0.00157   1.84322
   A33        1.91034   0.00976  -0.00267   0.00000  -0.00267   1.90768
   A34        2.24627  -0.00068  -0.00275   0.00000  -0.00275   2.24352
   A35        1.91930   0.00041   0.00215   0.00000   0.00215   1.92144
   A36        1.93636  -0.00205   0.00464   0.00000   0.00464   1.94100
   A37        1.90009   0.00040  -0.00320   0.00000  -0.00320   1.89689
   A38        1.89567   0.00321  -0.00536   0.00000  -0.00537   1.89031
   A39        1.91801   0.00028   0.00160   0.00000   0.00160   1.91961
   A40        1.89426  -0.00228   0.00020   0.00000   0.00020   1.89446
   A41        1.98417   0.00799   0.00396   0.00000   0.00396   1.98814
   A42        2.09434   0.00129   0.00719   0.00000   0.00719   2.10153
   A43        2.05940  -0.00177  -0.00746   0.00000  -0.00746   2.05194
   A44        2.12925   0.00046   0.00031   0.00000   0.00031   2.12955
   A45        2.08160  -0.01819  -0.00006   0.00000  -0.00006   2.08155
   A46        1.16292  -0.00871  -0.00137   0.00000  -0.00137   1.16155
   A47        1.63075  -0.00999  -0.00200   0.00000  -0.00200   1.62875
   A48        1.60270   0.01600   0.00081   0.00000   0.00081   1.60351
   A49        3.14159   0.00346   0.00000   0.00000   0.00000   3.14159
   A50        1.84337   0.00592   0.00015   0.00000   0.00015   1.84352
   A51        1.68649  -0.01770  -0.00130   0.00000  -0.00130   1.68520
   A52        2.15554  -0.01922  -0.00183   0.00000  -0.00183   2.15371
   A53        2.60789   0.00545  -0.00013   0.00000  -0.00012   2.60777
   A54        1.87730   0.01436   0.00073   0.00000   0.00073   1.87803
   A55        2.75503   0.00678  -0.00050   0.00000  -0.00050   2.75453
   A56        1.97867   0.01158   0.00137   0.00000   0.00137   1.98005
   A57        1.73539  -0.00700  -0.00021   0.00000  -0.00021   1.73518
   A58        1.51084   0.01293   0.00200   0.00000   0.00200   1.51284
   A59        1.58137  -0.00749  -0.00093   0.00000  -0.00093   1.58043
   A60        1.53889  -0.01903  -0.00081   0.00000  -0.00081   1.53809
   A61        1.58925   0.00902   0.00022   0.00000   0.00022   1.58947
   A62        1.29823  -0.00416  -0.00015   0.00000  -0.00015   1.29808
   A63        3.32845  -0.02573  -0.00296   0.00000  -0.00296   3.32549
   A64        3.23345   0.00600  -0.00119   0.00000  -0.00119   3.23226
   A65        3.08014  -0.00031  -0.00183   0.00000  -0.00183   3.07832
   A66        3.08572  -0.00389   0.00106   0.00000   0.00106   3.08678
    D1        3.11990  -0.00129  -0.00449   0.00000  -0.00450   3.11541
    D2       -1.01831   0.00049  -0.00292   0.00000  -0.00292  -1.02124
    D3        1.02692  -0.00023  -0.00081   0.00000  -0.00080   1.02612
    D4        1.04078  -0.00040  -0.00138   0.00000  -0.00138   1.03940
    D5       -3.09743   0.00138   0.00019   0.00000   0.00019  -3.09725
    D6       -1.05219   0.00066   0.00230   0.00000   0.00231  -1.04988
    D7       -1.08124  -0.00126  -0.00162   0.00000  -0.00162  -1.08286
    D8        1.06373   0.00052  -0.00005   0.00000  -0.00005   1.06368
    D9        3.10897  -0.00020   0.00207   0.00000   0.00207   3.11104
   D10       -3.13288  -0.00421   0.00801   0.00000   0.00801  -3.12487
   D11       -0.00724  -0.00332   0.00703   0.00000   0.00703  -0.00020
   D12        2.89228  -0.00140   0.00735   0.00000   0.00735   2.89964
   D13        1.01397  -0.00742   0.00094   0.00000   0.00094   1.01491
   D14       -2.14357  -0.00652  -0.00003   0.00000  -0.00003  -2.14360
   D15        0.75595  -0.00460   0.00029   0.00000   0.00029   0.75624
   D16       -1.03793  -0.00493  -0.00024   0.00000  -0.00024  -1.03817
   D17        2.08772  -0.00403  -0.00122   0.00000  -0.00122   2.08650
   D18       -1.29595  -0.00211  -0.00090   0.00000  -0.00090  -1.29684
   D19       -1.23380   0.00346  -0.00167   0.00000  -0.00167  -1.23548
   D20        2.86993  -0.00950  -0.00231   0.00000  -0.00231   2.86761
   D21       -3.02370   0.00250  -0.00170   0.00000  -0.00170  -3.02540
   D22        0.95295   0.00261   0.00041   0.00000   0.00041   0.95336
   D23       -1.22651  -0.01035  -0.00023   0.00000  -0.00023  -1.22674
   D24       -0.83695   0.00165   0.00038   0.00000   0.00038  -0.83657
   D25        3.00340   0.00194   0.00144   0.00000   0.00144   3.00484
   D26        0.82394  -0.01102   0.00080   0.00000   0.00080   0.82474
   D27        1.21350   0.00099   0.00141   0.00000   0.00141   1.21491
   D28       -0.04822   0.01192   0.00033   0.00000   0.00032  -0.04790
   D29        3.10836   0.01109   0.00127   0.00000   0.00127   3.10963
   D30        0.00251  -0.00061  -0.00030   0.00000  -0.00030   0.00220
   D31        3.12854   0.00044  -0.00124   0.00000  -0.00124   3.12731
   D32       -2.45654  -0.00065  -0.00132   0.00000  -0.00132  -2.45786
   D33       -0.51219   0.00263  -0.00111   0.00000  -0.00111  -0.51330
   D34       -0.47537   0.00035  -0.00023   0.00000  -0.00023  -0.47560
   D35        2.72209   0.00425  -0.00129   0.00000  -0.00129   2.72080
   D36        0.08356   0.00088   0.00017   0.00000  -0.00071   0.08285
   D37        1.12320  -0.00985  -0.00175   0.00000  -0.00175   1.12145
   D38        2.04880   0.00057  -0.00086   0.00000  -0.00086   2.04793
   D39        2.08561  -0.00171   0.00002   0.00000   0.00002   2.08563
   D40       -1.00011   0.00219  -0.00104   0.00000  -0.00104  -1.00115
   D41        2.64455  -0.00118   0.00041   0.00000  -0.00046   2.64409
   D42       -2.59900  -0.01191  -0.00151   0.00000  -0.00151  -2.60050
   D43       -0.92295   0.01505  -0.00353   0.00000  -0.00354  -0.92649
   D44        2.24622   0.00945  -0.00691   0.00000  -0.00692   2.23930
   D45        0.51985  -0.00458   0.00031   0.00000   0.00031   0.52016
   D46        0.62574  -0.00357   0.00059   0.00000   0.00059   0.62634
   D47        0.76776   0.00391  -0.00050   0.00000  -0.00050   0.76726
   D48       -2.62174  -0.00670   0.00031   0.00000   0.00031  -2.62143
   D49       -1.27841  -0.01326   0.00016   0.00000   0.00016  -1.27826
   D50       -1.38477  -0.00279  -0.00003   0.00000  -0.00003  -1.38480
   D51       -1.27888  -0.00178   0.00025   0.00000   0.00025  -1.27862
   D52       -1.13686   0.00570  -0.00084   0.00000  -0.00084  -1.13771
   D53        1.75682  -0.00491  -0.00003   0.00000  -0.00003   1.75679
   D54        3.10015  -0.01148  -0.00019   0.00000  -0.00019   3.09997
   D55        1.04095  -0.00082   0.00161   0.00000   0.00161   1.04256
   D56        3.13847   0.00213  -0.00069   0.00000  -0.00069   3.13778
   D57       -1.06128  -0.00166   0.00034   0.00000   0.00034  -1.06094
   D58       -1.04772  -0.00031   0.00118   0.00000   0.00118  -1.04654
   D59        1.04981   0.00264  -0.00112   0.00000  -0.00113   1.04868
   D60        3.13324  -0.00115  -0.00009   0.00000  -0.00009   3.13315
   D61        3.12393  -0.00124   0.00049   0.00000   0.00049   3.12442
   D62       -1.06173   0.00171  -0.00182   0.00000  -0.00182  -1.06355
   D63        1.02170  -0.00208  -0.00078   0.00000  -0.00078   1.02092
   D64       -1.14727   0.00142   0.00260   0.00000   0.00260  -1.14467
   D65        3.01392   0.00166  -0.00103   0.00000  -0.00103   3.01289
   D66        0.94410   0.00235   0.00100   0.00000   0.00100   0.94510
   D67        3.13487   0.00112   0.00157   0.00000   0.00157   3.13644
   D68        1.01288   0.00136  -0.00206   0.00000  -0.00206   1.01081
   D69       -1.05695   0.00205  -0.00004   0.00000  -0.00004  -1.05698
   D70        2.75125  -0.00846  -0.00162   0.00000  -0.00162   2.74964
   D71       -1.49809  -0.00782  -0.00081   0.00000  -0.00081  -1.49890
   D72       -0.47884  -0.00050  -0.00313   0.00000  -0.00313  -0.48197
   D73        2.68362   0.00030  -0.00503   0.00000  -0.00503   2.67858
   D74       -2.98474  -0.00076   0.00236   0.00000   0.00236  -2.98238
   D75        3.07113  -0.00777   0.00323   0.00000   0.00323   3.07436
   D76        0.15685   0.00091   0.00236   0.00000   0.00236   0.15921
   D77       -1.14057   0.00596   0.00254   0.00000   0.00254  -1.13803
   D78       -2.08797   0.00236  -0.00179   0.00000  -0.00180  -2.08976
   D79        1.03190   0.00150   0.00011   0.00000   0.00011   1.03201
   D80        0.02355   0.00366   0.00025   0.00000   0.00026   0.02381
   D81       -3.13977   0.00280   0.00216   0.00000   0.00216  -3.13761
   D82        2.10829   0.00453  -0.00078   0.00000  -0.00079   2.10751
   D83       -1.05503   0.00368   0.00112   0.00000   0.00112  -1.05391
   D84       -2.75768  -0.00031  -0.00134   0.00000  -0.00047  -2.75814
   D85        0.77180  -0.00981  -0.00062   0.00000  -0.00062   0.77118
   D86       -2.16192  -0.00122  -0.00006   0.00000  -0.00006  -2.16199
   D87       -2.19874   0.00011  -0.00095   0.00000  -0.00094  -2.19968
   D88        0.88698  -0.00363   0.00012   0.00000   0.00012   0.88710
   D89        2.48587   0.01125   0.00058   0.00000   0.00058   2.48645
   D90        3.14013  -0.00059   0.00031   0.00000   0.00031   3.14045
   D91        0.01985   0.00021  -0.00171   0.00000  -0.00172   0.01814
         Item               Value     Threshold  Converged?
 Maximum Force            0.298642     0.000450     NO 
 RMS     Force            0.028122     0.000300     NO 
 Maximum Displacement     0.032318     0.001800     NO 
 RMS     Displacement     0.008428     0.001200     NO 
 Predicted change in Energy=-5.540427D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 22:47:53 2021, MaxMem=  4294967296 cpu:        31.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.371235    5.282136    0.119138
      2          6           0       -9.221446    4.328268   -0.202633
      3          1           0      -11.329101    4.760237   -0.011576
      4          1           0      -10.358438    6.145904   -0.561434
      5          1           0      -10.310216    5.635479    1.160556
      6          6           0       -7.832578    4.970998   -0.086070
      7          8           0       -6.833691    4.311354   -0.336471
      8          8           0       -7.649571    6.231644    0.260064
      9          1           0       -8.390415    6.812026    0.459449
     10          7           0       -9.299680    3.157321    0.679973
     11          1           0       -9.350737    3.985866   -1.236672
     12          1           0       -9.052766    3.425007    1.641278
     13          1           0       -8.718895    2.333338    0.368999
     14          1           0       -3.956119   -0.852340    0.237981
     15          1           0       -6.415821   -0.482571    0.401457
     16          6           0       -3.872620    0.192643   -0.093288
     17          7           0       -6.282241    0.510327    0.178938
     18          1           0       -3.662273    0.825163    0.782580
     19          8           0       -5.882782    2.880749   -0.780008
     20          6           0       -5.179680    0.628769   -0.759741
     21          1           0       -3.027089    0.257660   -0.791193
     22          1           0       -7.146660    0.808700   -0.276170
     23          6           0       -5.104871    2.047164   -1.218552
     24          8           0       -4.197286    2.455050   -2.084094
     25          1           0       -5.361088   -0.015763   -1.638645
     26          1           0       -3.570568    1.818001   -2.444971
     27         29           0       -7.450362    2.651636   -0.192000
     28         17           0       -8.013391    2.147987   -1.794186
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.528207   0.000000
     3  H    1.098622   2.159932   0.000000
     4  H    1.099745   2.173773   1.778933   0.000000
     5  H    1.101420   2.180025   1.782714   1.796695   0.000000
     6  C    2.565871   1.534811   3.503661   2.826012   2.852070
     7  O    3.696514   2.391563   4.529433   3.979953   4.010066
     8  O    2.885980   2.511517   3.972123   2.831990   2.871469
     9  H    2.525870   2.701485   3.614909   2.314959   2.358273
    10  N    2.444914   1.468411   2.676962   3.404951   2.719083
    11  H    2.135405   1.096900   2.452434   2.477332   3.064071
    12  H    2.739379   2.060180   3.113915   3.736309   2.588139
    13  H    3.389406   2.135197   3.584390   4.253172   3.750068
    14  H    8.876916   7.399764   9.269528   9.518622   9.127842
    15  H    6.996917   5.601841   7.197079   7.772263   7.291988
    16  C    8.257122   6.762048   8.744638   8.816253   8.522866
    17  N    6.284394   4.833342   6.600668   6.994516   6.592067
    18  H    8.081766   6.644305   8.654232   8.657672   8.214448
    19  O    5.169268   3.684474   5.812517   5.544412   5.563857
    20  C    7.026983   5.507497   7.446083   7.569520   7.421394
    21  H    8.944862   7.435477   9.476519   9.406003   9.261437
    22  H    5.528633   4.086258   5.759989   6.235595   5.947275
    23  C    6.323690   4.814740   6.896274   6.695628   6.755130
    24  O    7.138928   5.682519   7.776374   7.341709   7.616482
    25  H    7.500607   5.986242   7.815031   8.006249   8.016604
    26  H    8.051333   6.577381   8.647138   8.267626   8.543760
    27  Cu   3.943075   2.438842   4.418526   4.561064   4.348736
    28  Cl   4.363843   2.957373   4.582082   4.796067   5.115516
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.222950   0.000000
     8  O    1.320048   2.170029   0.000000
     9  H    1.999539   3.051268   0.962002   0.000000
    10  N    2.455328   2.906210   3.514348   3.772567   0.000000
    11  H    2.144569   2.692921   3.190250   3.433106   2.088688
    12  H    2.619671   3.101837   3.428398   3.647920   1.027975
    13  H    2.819557   2.822097   4.043774   4.491628   1.054971
    14  H    7.003086   5.939204   7.989049   8.857456   6.695251
    15  H    5.655643   4.868353   6.828089   7.557349   4.652207
    16  C    6.205965   5.078470   7.131602   8.033195   6.232193
    17  N    4.729837   3.875248   5.882995   6.650901   4.045065
    18  H    5.944237   4.843934   6.738071   7.635592   6.101627
    19  O    2.941496   1.774143   3.928332   4.824875   3.726021
    20  C    5.132899   4.059105   6.207460   7.073040   5.043882
    21  H    6.767975   5.579375   7.626334   8.560905   7.065251
    22  H    4.222718   3.517125   5.472548   6.174786   3.326519
    23  C    4.155925   2.982187   5.115826   6.026143   4.736378
    24  O    4.851540   3.667517   5.628144   6.560120   5.845312
    25  H    5.778109   4.752700   6.918984   7.758706   5.563898
    26  H    5.802632   4.616335   6.590578   7.523754   6.661965
    27  Cu   2.353031   1.776462   3.613932   4.314734   2.106189
    28  Cl   3.304503   2.863002   4.585690   5.193676   2.965595
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.947193   0.000000
    13  H    2.389195   1.709358   0.000000
    14  H    7.394913   6.800055   5.731469   0.000000
    15  H    5.591433   4.874403   3.637931   2.492706   0.000000
    16  C    6.760594   6.347504   5.318145   1.099410   2.677416
    17  N    4.847575   4.278973   3.049061   2.696514   1.026258
    18  H    6.813666   6.045987   5.292926   1.788002   3.072043
    19  O    3.668315   4.025872   3.108603   4.322532   3.604429
    20  C    5.375432   5.346460   4.087254   2.164771   2.027684
    21  H    7.354352   7.228955   6.168561   1.776062   3.667950
    22  H    3.984332   3.762302   2.283131   3.633587   1.631160
    23  C    4.667576   5.065862   3.957700   3.442128   3.277588
    24  O    5.442387   6.196361   5.145622   4.048336   4.441787
    25  H    5.664972   6.018744   4.563308   2.489080   2.343584
    26  H    6.290467   7.023845   5.889760   3.804945   4.635757
    27  Cu   2.546161   2.554743   1.423099   4.967138   3.353463
    28  Cl   2.340323   3.809658   2.282862   5.439956   3.780597
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.445670   0.000000
    18  H    1.100669   2.706979   0.000000
    19  O    3.426113   2.588058   3.405551   0.000000
    20  C    1.530611   1.452854   2.172521   2.359274   0.000000
    21  H    1.098281   3.406026   1.789492   3.877590   2.184574
    22  H    3.336511   1.021455   3.641727   2.478836   2.033525
    23  C    2.494777   2.387687   2.752982   1.221610   1.492632
    24  O    3.031039   3.640095   3.340747   2.173190   2.460551
    25  H    2.155713   2.104495   3.074973   3.065812   1.104900
    26  H    2.874619   3.993505   3.378050   3.041031   2.616011
    27  Cu   4.342421   2.467246   4.316876   1.689838   3.093592
    28  Cl   4.884917   3.093870   5.227027   2.470828   3.377576
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.188050   0.000000
    23  C    2.775273   2.567252   0.000000
    24  O    2.805259   3.831169   1.318803   0.000000
    25  H    2.498097   2.392560   2.120801   2.767269   0.000000
    26  H    2.337738   4.302420   1.977550   0.963763   2.686785
    27  Cu   5.065125   1.869688   2.630689   3.768443   3.684137
    28  Cl   5.426099   2.202109   2.966650   3.839400   3.426474
                   26         27         28
    26  H    0.000000
    27  Cu   4.563291   0.000000
    28  Cl   4.502343   1.771345   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.85D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.095483   -0.397610    0.074621
      2          6           0        2.571258   -0.321698    0.154571
      3          1           0        4.430403   -1.396628    0.385689
      4          1           0        4.554798    0.340547    0.748113
      5          1           0        4.445195   -0.221566   -0.954863
      6          6           0        1.998782    1.050534   -0.226077
      7          8           0        0.791246    1.239343   -0.183482
      8          8           0        2.754492    2.070321   -0.588656
      9          1           0        3.712666    1.996785   -0.632729
     10          7           0        1.987036   -1.357154   -0.707256
     11          1           0        2.279926   -0.534990    1.190343
     12          1           0        2.131499   -1.114096   -1.695581
     13          1           0        0.967266   -1.556503   -0.524793
     14          1           0       -4.653988   -0.817201   -1.364248
     15          1           0       -2.582596   -2.164863   -1.037552
     16          6           0       -4.072550    0.059668   -1.045291
     17          7           0       -2.055690   -1.307667   -0.835586
     18          1           0       -3.672333    0.562289   -1.938975
     19          8           0       -0.922421    0.843912    0.050107
     20          6           0       -2.928489   -0.384578   -0.130665
     21          1           0       -4.755641    0.745557   -0.526482
     22          1           0       -1.294676   -1.592265   -0.216529
     23          6           0       -2.112481    0.781629    0.318824
     24          8           0       -2.639222    1.785077    0.993270
     25          1           0       -3.358332   -0.876939    0.760188
     26          1           0       -3.576238    1.761654    1.217528
     27         29           0        0.163563   -0.422115   -0.220757
     28         17           0       -0.004441   -0.969034    1.455643
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1366255      0.3663298      0.3301770
 Leave Link  202 at Mon Jul 26 22:47:53 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1711.8945307533 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2034
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.41D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     116
 GePol: Fraction of low-weight points (<1% of avg)   =       5.70%
 GePol: Cavity surface area                          =    271.854 Ang**2
 GePol: Cavity volume                                =    285.571 Ang**3
 Leave Link  301 at Mon Jul 26 22:47:53 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  4.16D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.62D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 22:47:54 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 22:47:54 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000207    0.000135   -0.000220 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000415   -0.000272    0.000443 Ang=   0.08 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.33D-01
 Max alpha theta=  0.425 degrees.
 Max  beta theta=  0.430 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5028
 Leave Link  401 at Mon Jul 26 22:47:55 2021, MaxMem=  4294967296 cpu:        14.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12411468.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   1149.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.60D-15 for   1691   1130.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for    569.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.33D-11 for   1864   1687.
 E= -2747.17711043468    
 DIIS: error= 1.12D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.17711043468     IErMin= 1 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-07 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=   130.290 Goal=   None    Shift=    0.000
 Gap=   207.506 Goal=   None    Shift=    0.000
 RMSDP=2.47D-06 MaxDP=2.10D-04              OVMax= 2.33D-05

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.43D-06    CP:  1.00D+00
 E= -2747.17711044138     Delta-E=       -0.000000006701 Rises=F Damp=F
 DIIS: error= 4.09D-07 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.17711044138     IErMin= 2 ErrMin= 4.09D-07
 ErrMax= 4.09D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-10 BMatP= 2.19D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.303D-02 0.997D+00
 Coeff:      0.303D-02 0.997D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=3.21D-07 MaxDP=2.07D-05 DE=-6.70D-09 OVMax= 4.09D-06

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.66D-07    CP:  1.00D+00  1.07D+00
 E= -2747.17711044138     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 5.19D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -2747.17711044138     IErMin= 2 ErrMin= 4.09D-07
 ErrMax= 5.19D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 9.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-02 0.515D+00 0.487D+00
 Coeff:     -0.233D-02 0.515D+00 0.487D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.37D-07 MaxDP=1.91D-05 DE= 2.73D-12 OVMax= 2.37D-06

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.59D-08    CP:  1.00D+00  1.07D+00  7.82D-01
 E= -2747.17711044159     Delta-E=       -0.000000000209 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.17711044159     IErMin= 4 ErrMin= 4.91D-08
 ErrMax= 4.91D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 9.16D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.713D-03 0.770D-01 0.122D+00 0.802D+00
 Coeff:     -0.713D-03 0.770D-01 0.122D+00 0.802D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=2.92D-08 MaxDP=2.61D-06 DE=-2.09D-10 OVMax= 5.33D-07

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.13D-08    CP:  1.00D+00  1.07D+00  8.19D-01  1.14D+00
 E= -2747.17711044163     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 3.42D-08 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.17711044163     IErMin= 5 ErrMin= 3.42D-08
 ErrMax= 3.42D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-12 BMatP= 1.35D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.467D-04-0.327D-01-0.430D-02 0.428D+00 0.609D+00
 Coeff:     -0.467D-04-0.327D-01-0.430D-02 0.428D+00 0.609D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=1.18D-08 MaxDP=7.52D-07 DE=-3.64D-11 OVMax= 2.37D-07

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.03D-09    CP:  1.00D+00  1.07D+00  8.43D-01  1.21D+00  8.19D-01
 E= -2747.17711044157     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 9.30D-09 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 5 EnMin= -2747.17711044163     IErMin= 6 ErrMin= 9.30D-09
 ErrMax= 9.30D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-13 BMatP= 5.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.421D-04-0.223D-01-0.132D-01 0.126D+00 0.277D+00 0.633D+00
 Coeff:      0.421D-04-0.223D-01-0.132D-01 0.126D+00 0.277D+00 0.633D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.261 Goal=   None    Shift=    0.000
 RMSDP=4.11D-09 MaxDP=4.76D-07 DE= 5.46D-11 OVMax= 1.18D-07

 Error on total polarization charges =  0.01294
 SCF Done:  E(UBHandHLYP) =  -2747.17711044     A.U. after    6 cycles
            NFock=  6  Conv=0.41D-08     -V/T= 2.0021
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7557 S= 0.5028
 <L.S>= 0.000000000000E+00
 KE= 2.741392724713D+03 PE=-9.930827501184D+03 EE= 2.730363135276D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7557,   after     0.7500
 Leave Link  502 at Mon Jul 26 22:48:53 2021, MaxMem=  4294967296 cpu:       913.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.76730846D+02


 **** Warning!!: The largest beta MO coefficient is  0.76318353D+02

 Leave Link  801 at Mon Jul 26 22:48:53 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 22:48:54 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 22:48:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     196
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 22:53:31 2021, MaxMem=  4294967296 cpu:      4412.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.35D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 9.20D+00 4.61D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 4.24D-01 1.39D-01.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 4.99D-03 9.13D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 5.47D-05 9.08D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 6.51D-07 5.50D-05.
     82 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 6.29D-09 4.06D-06.
     40 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 6.08D-11 4.76D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 4.61D-13 3.82D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 5.37D-15 4.09D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 3.45D-16 1.50D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      161.78 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:12:03 2021, MaxMem=  4294967296 cpu:     17785.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     196
 Leave Link  701 at Mon Jul 26 23:12:11 2021, MaxMem=  4294967296 cpu:       129.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:12:11 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:15:58 2021, MaxMem=  4294967296 cpu:      3624.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.58284894D-02-4.04575261D-01-1.27911029D+00
 Polarizability= 1.97604948D+02-1.56111684D+00 1.48272779D+02
                -8.10687293D+00-5.94581382D-01 1.39476479D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.002209275    0.002991201    0.004682700
      2        6          -0.025765408    0.022396339    0.003350371
      3        1           0.009608446    0.004266929    0.001002601
      4        1          -0.000578016   -0.007305570    0.005786351
      5        1          -0.002427207   -0.002100860   -0.009072405
      6        6          -0.005395143    0.052372240   -0.001064682
      7        8          -0.072647328    0.197985027    0.058838019
      8        8           0.003003280   -0.008753070   -0.004237812
      9        1          -0.005462436   -0.010783951   -0.003300511
     10        7           0.014263849    0.005062570    0.011547877
     11        1           0.003913459    0.006442776    0.010680595
     12        1          -0.005552081   -0.010588727   -0.010669223
     13        1          -0.090855315   -0.009911231    0.037793682
     14        1          -0.000032103    0.009749116   -0.003404534
     15        1           0.001512995    0.016184560    0.001344647
     16        6           0.007955356   -0.000008041    0.003869712
     17        7          -0.007843241   -0.015131235    0.004062021
     18        1          -0.001625110   -0.006238979   -0.007851151
     19        8           0.196528911   -0.101126294   -0.071145526
     20        6           0.001870687   -0.019937568   -0.006284878
     21        1          -0.006399863   -0.001491294    0.006333758
     22        1           0.014086927   -0.032605468    0.001596276
     23        6           0.024885883   -0.011266724   -0.010785309
     24        8          -0.012246909    0.002944986    0.010006685
     25        1           0.005142094    0.008584245    0.002685947
     26        1          -0.007023816   -0.004037676    0.007255296
     27       29           0.075399182    0.015209907    0.217137134
     28       17          -0.112107820   -0.102903207   -0.260157640
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.260157640 RMS     0.056152267
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 23:15:59 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.300205572 RMS     0.028177041
 Search for a local minimum.
 Step number  16 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28177D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01908  -0.00393  -0.00189  -0.00032   0.00149
     Eigenvalues ---    0.00243   0.00284   0.00336   0.00394   0.00493
     Eigenvalues ---    0.00711   0.01159   0.01279   0.02269   0.02422
     Eigenvalues ---    0.02893   0.03044   0.03249   0.03440   0.03880
     Eigenvalues ---    0.04440   0.04603   0.04636   0.04757   0.04795
     Eigenvalues ---    0.04927   0.05101   0.05384   0.05451   0.05873
     Eigenvalues ---    0.06385   0.07211   0.08911   0.10151   0.11352
     Eigenvalues ---    0.12248   0.12621   0.12918   0.13221   0.13402
     Eigenvalues ---    0.14374   0.14458   0.15023   0.15518   0.16091
     Eigenvalues ---    0.16180   0.17103   0.17407   0.17859   0.19431
     Eigenvalues ---    0.22115   0.23425   0.24877   0.25487   0.26110
     Eigenvalues ---    0.27719   0.29803   0.31044   0.31274   0.31911
     Eigenvalues ---    0.32949   0.33181   0.33465   0.33497   0.34107
     Eigenvalues ---    0.34127   0.34349   0.36895   0.40408   0.42185
     Eigenvalues ---    0.42986   0.43053   0.45533   0.54114   0.54958
     Eigenvalues ---    0.65266   0.67127   0.79958
 Eigenvalue     1 is  -1.91D-02 should be greater than     0.000000 Eigenvector:
                          D10       D75       D77       D34       D13
   1                   -0.25257  -0.24593  -0.21040   0.18473  -0.18358
                          D86       A41       D85       D16       D12
   1                    0.18298  -0.18083   0.17877  -0.16755  -0.16527
 Eigenvalue     2 is  -3.93D-03 should be greater than     0.000000 Eigenvector:
                          D39       D87       D85       D40       D88
   1                   -0.22183   0.22004   0.20054  -0.19613   0.19380
                          D82       D78       D42       D89       D80
   1                    0.18804   0.18667  -0.18434   0.17939   0.16867
 Eigenvalue     3 is  -1.89D-03 should be greater than     0.000000 Eigenvector:
                          D29       D28       D43       D44       A65
   1                   -0.43821  -0.38768   0.36792   0.26732  -0.20498
                          D47       D41       D52       D74       D32
   1                    0.20302  -0.18982   0.15436   0.14539   0.13974
 Eigenvalue     4 is  -3.17D-04 should be greater than     0.000000 Eigenvector:
                          D36       D84       D41       D40       D42
   1                   -0.57173   0.56601  -0.43739   0.15421   0.14370
                          D38       D29       D32       D39       D52
   1                    0.12799   0.12005  -0.11039   0.10902   0.07862
 RFO step:  Lambda=-2.19594400D-01 EMin=-1.90775800D-02
 Quintic linear search produced a step of -0.57328.
 SLEqS3 Cycle:    97 Max:0.681487E-01 RMS: 4769.68     Conv:0.351838E-01
 Iteration  1 RMS(Cart)=  0.15307161 RMS(Int)=  0.02675425
 Iteration  2 RMS(Cart)=  0.06127572 RMS(Int)=  0.00787314
 Iteration  3 RMS(Cart)=  0.00255108 RMS(Int)=  0.00385240
 Iteration  4 RMS(Cart)=  0.00004358 RMS(Int)=  0.00385123
 Iteration  5 RMS(Cart)=  0.00000067 RMS(Int)=  0.00385123
 ITry= 1 IFail=0 DXMaxC= 9.50D-01 DCOld= 1.00D+10 DXMaxT= 6.77D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88789  -0.00414  -0.00015  -0.00405  -0.00420   2.88369
    R2        2.07609  -0.01053   0.00036  -0.02001  -0.01966   2.05644
    R3        2.07822  -0.00932   0.00058  -0.02101  -0.02043   2.05779
    R4        2.08138  -0.00938  -0.00082  -0.00574  -0.00656   2.07482
    R5        2.90037   0.00479  -0.00053   0.03165   0.03316   2.93354
    R6        2.77489   0.01289   0.00129  -0.00231   0.00313   2.77803
    R7        2.07284  -0.01255   0.00063  -0.01269  -0.01207   2.06077
    R8        2.31104  -0.00768   0.00020  -0.01474  -0.01195   2.29909
    R9        2.49453  -0.02097   0.00011  -0.02510  -0.02499   2.46954
   R10        4.44658   0.05038  -0.00001   0.16464   0.15543   4.60202
   R11        3.35264   0.15374   0.00016   0.30013   0.30359   3.65624
   R12        3.35703   0.06353  -0.00045   0.13494   0.13301   3.49004
   R13        1.81792  -0.00299   0.00022  -0.00772  -0.00751   1.81041
   R14        1.94259  -0.01407   0.00068  -0.02760  -0.02693   1.91566
   R15        1.99361  -0.00986   0.00063  -0.04047  -0.02192   1.97169
   R16        3.98012   0.03290   0.00168  -0.04600  -0.05943   3.92070
   R17        2.68927   0.07420   0.00073   0.18273   0.19174   2.88100
   R18        2.07758  -0.01028   0.00001  -0.01978  -0.01977   2.05782
   R19        1.93935  -0.01556   0.00030  -0.02358  -0.02327   1.91607
   R20        2.07996  -0.01015  -0.00092  -0.01113  -0.01205   2.06792
   R21        2.89244  -0.00114   0.00026  -0.00647  -0.00621   2.88623
   R22        2.07545  -0.00904   0.00110  -0.02323  -0.02213   2.05332
   R23        2.74550   0.01557   0.00231  -0.00186   0.00243   2.74793
   R24        1.93027   0.00750   0.00099  -0.00306  -0.00240   1.92787
   R25        2.30851   0.01052   0.00022   0.00132   0.00126   2.30976
   R26        3.19333   0.10430  -0.00039   0.16155   0.16290   3.35623
   R27        2.82066   0.00879  -0.00037   0.01302   0.01461   2.83527
   R28        2.08796  -0.00798   0.00056  -0.01672  -0.01616   2.07180
   R29        3.53320   0.03586  -0.00001   0.03382   0.03280   3.56600
   R30        2.49218  -0.02493  -0.00066  -0.03384  -0.03450   2.45768
   R31        1.82125  -0.00461  -0.00070  -0.00252  -0.00322   1.81803
   R32        3.34736   0.30021  -0.00071   0.32923   0.32852   3.67588
    A1        1.91178  -0.00206  -0.00047  -0.00390  -0.00477   1.90701
    A2        1.92963   0.00028  -0.00161   0.04453   0.04299   1.97263
    A3        1.93654   0.00336   0.00213  -0.03884  -0.03676   1.89978
    A4        1.88560   0.00025   0.00032  -0.00158  -0.00153   1.88407
    A5        1.88936  -0.00069  -0.00017  -0.00639  -0.00710   1.88226
    A6        1.90977  -0.00124  -0.00022   0.00607   0.00624   1.91601
    A7        1.98609  -0.00290  -0.00030  -0.02175  -0.01931   1.96678
    A8        1.90826   0.00268   0.00213  -0.06170  -0.05700   1.85126
    A9        1.88036   0.00128  -0.00193   0.07893   0.07586   1.95622
   A10        1.91399   0.00151  -0.00073   0.04076   0.03642   1.95041
   A11        1.88491   0.00003   0.00037   0.00655   0.00575   1.89066
   A12        1.88748  -0.00272   0.00045  -0.04305  -0.04216   1.84532
   A13        2.09173   0.01357   0.00063   0.04541   0.02977   2.12150
   A14        2.14753  -0.00629  -0.00076  -0.04405  -0.04354   2.10399
   A15        1.29823   0.00392   0.00087   0.00297  -0.00088   1.29735
   A16        2.04381  -0.00727   0.00012  -0.00012   0.01130   2.05511
   A17        2.76690   0.00257  -0.00009   0.06553   0.06723   2.83413
   A18        2.74898   0.00008  -0.00001   0.00130  -0.00870   2.74028
   A19        2.12203  -0.02209  -0.00316  -0.03905  -0.04221   2.07982
   A20        1.91945  -0.00359   0.00008   0.03946   0.04360   1.96305
   A21        2.00019   0.02890  -0.00042   0.06718   0.04976   2.04995
   A22        1.46644   0.00817   0.00005   0.07917   0.07697   1.54341
   A23        1.92496  -0.00472   0.00033   0.04331   0.04101   1.96597
   A24        1.81190  -0.00178  -0.00001  -0.10409  -0.10790   1.70400
   A25        1.89754   0.00016  -0.00039  -0.00640  -0.00684   1.89069
   A26        1.91471  -0.00187  -0.00042   0.00694   0.00629   1.92100
   A27        1.88201  -0.00025   0.00011   0.01775   0.01749   1.89949
   A28        1.92404   0.00080   0.00140  -0.02381  -0.02239   1.90164
   A29        1.90130  -0.00065  -0.00044  -0.01279  -0.01315   1.88815
   A30        1.94322   0.00176  -0.00029   0.01857   0.01813   1.96135
   A31        1.89414  -0.00233   0.00031   0.00823   0.00892   1.90306
   A32        1.84322  -0.00337   0.00045  -0.03622  -0.03510   1.80812
   A33        1.90768   0.01008  -0.00076   0.04854   0.04516   1.95283
   A34        2.24352  -0.00032  -0.00079  -0.00988  -0.01551   2.22801
   A35        1.92144  -0.00005   0.00062   0.00391   0.00430   1.92574
   A36        1.94100  -0.00289   0.00133  -0.02246  -0.02160   1.91940
   A37        1.89689   0.00099  -0.00091   0.02011   0.01946   1.91635
   A38        1.89031   0.00445  -0.00153   0.03209   0.03188   1.92219
   A39        1.91961  -0.00018   0.00046  -0.02745  -0.02735   1.89226
   A40        1.89446  -0.00237   0.00006  -0.00705  -0.00717   1.88730
   A41        1.98814   0.00770   0.00113  -0.09946  -0.10074   1.88740
   A42        2.10153  -0.00040   0.00206  -0.02719  -0.02656   2.07497
   A43        2.05194   0.00036  -0.00213   0.02799   0.02509   2.07703
   A44        2.12955   0.00002   0.00009  -0.00211  -0.00243   2.12713
   A45        2.08155  -0.01793  -0.00002  -0.04935  -0.04936   2.03218
   A46        1.16155  -0.00855  -0.00039   0.00320   0.00519   1.16673
   A47        1.62875  -0.00996  -0.00057   0.02286   0.01155   1.64031
   A48        1.60351   0.01585   0.00023   0.01991   0.02194   1.62544
   A49        3.14159   0.00371   0.00000  -0.03754  -0.03831   3.10328
   A50        1.84352   0.00592   0.00004  -0.05896  -0.05818   1.78533
   A51        1.68520  -0.01759  -0.00037  -0.03767  -0.03459   1.65061
   A52        2.15371  -0.01927  -0.00052  -0.00346  -0.01236   2.14135
   A53        2.60777   0.00529  -0.00004   0.06461   0.06295   2.67071
   A54        1.87803   0.01440   0.00021  -0.01453  -0.01501   1.86303
   A55        2.75453   0.00680  -0.00014   0.00850   0.00833   2.76287
   A56        1.98005   0.01162   0.00039  -0.03426  -0.03668   1.94337
   A57        1.73518  -0.00722  -0.00006   0.02197   0.01868   1.75386
   A58        1.51284   0.01311   0.00057  -0.05469  -0.04630   1.46654
   A59        1.58043  -0.00750  -0.00027  -0.09677  -0.08915   1.49128
   A60        1.53809  -0.01910  -0.00023   0.01297   0.01241   1.55049
   A61        1.58947   0.00920   0.00006   0.00889   0.00993   1.59939
   A62        1.29808  -0.00403  -0.00004   0.03992   0.03992   1.33800
   A63        3.32549  -0.02534  -0.00084  -0.06006  -0.06042   3.26508
   A64        3.23226   0.00589  -0.00034   0.04277   0.03349   3.26575
   A65        3.07832  -0.00034  -0.00052   0.10339   0.10469   3.18301
   A66        3.08678  -0.00403   0.00030   0.08569   0.07994   3.16672
    D1        3.11541  -0.00120  -0.00128   0.04575   0.04424  -3.12354
    D2       -1.02124   0.00074  -0.00083   0.03694   0.03703  -0.98421
    D3        1.02612  -0.00033  -0.00023  -0.00347  -0.00464   1.02148
    D4        1.03940  -0.00038  -0.00040   0.02284   0.02212   1.06152
    D5       -3.09725   0.00155   0.00005   0.01402   0.01491  -3.08233
    D6       -1.04988   0.00048   0.00065  -0.02639  -0.02676  -1.07664
    D7       -1.08286  -0.00127  -0.00046   0.01110   0.01074  -1.07212
    D8        1.06368   0.00067  -0.00001   0.00229   0.00353   1.06721
    D9        3.11104  -0.00040   0.00059  -0.03812  -0.03814   3.07290
   D10       -3.12487  -0.00469   0.00229  -0.33140  -0.33332   2.82499
   D11       -0.00020  -0.00360   0.00201  -0.24216  -0.23745  -0.23766
   D12        2.89964  -0.00177   0.00210  -0.17814  -0.17540   2.72424
   D13        1.01491  -0.00726   0.00027  -0.26635  -0.27258   0.74233
   D14       -2.14360  -0.00618  -0.00001  -0.17711  -0.17671  -2.32032
   D15        0.75624  -0.00435   0.00008  -0.11309  -0.11466   0.64158
   D16       -1.03817  -0.00485  -0.00007  -0.24112  -0.24547  -1.28364
   D17        2.08650  -0.00377  -0.00035  -0.15188  -0.14960   1.93690
   D18       -1.29684  -0.00194  -0.00026  -0.08786  -0.08755  -1.38439
   D19       -1.23548   0.00329  -0.00048   0.04509   0.04628  -1.18920
   D20        2.86761  -0.00953  -0.00066  -0.09617  -0.09820   2.76941
   D21       -3.02540   0.00223  -0.00048   0.12928   0.13257  -2.89283
   D22        0.95336   0.00250   0.00012   0.00307   0.00712   0.96048
   D23       -1.22674  -0.01032  -0.00007  -0.13819  -0.13736  -1.36410
   D24       -0.83657   0.00144   0.00011   0.08726   0.09341  -0.74316
   D25        3.00484   0.00182   0.00041   0.00887   0.00903   3.01386
   D26        0.82474  -0.01100   0.00023  -0.13238  -0.13545   0.68928
   D27        1.21491   0.00076   0.00040   0.09307   0.09532   1.31023
   D28       -0.04790   0.01207   0.00009   0.33749   0.33788   0.28998
   D29        3.10963   0.01105   0.00036   0.25391   0.24513  -2.92843
   D30        0.00220  -0.00073  -0.00009  -0.12281  -0.12413  -0.12193
   D31        3.12731   0.00051  -0.00035  -0.03542  -0.03164   3.09567
   D32       -2.45786  -0.00056  -0.00038  -0.19757  -0.20085  -2.65871
   D33       -0.51330   0.00285  -0.00032   0.07052   0.07064  -0.44267
   D34       -0.47560   0.00037  -0.00007   0.21860   0.20900  -0.26661
   D35        2.72080   0.00440  -0.00037   0.13291   0.12906   2.84986
   D36        0.08285   0.00092   0.00055   0.08711   0.08486   0.16771
   D37        1.12145  -0.00985  -0.00050   0.12049   0.11637   1.23782
   D38        2.04793   0.00075  -0.00025   0.11271   0.11746   2.16539
   D39        2.08563  -0.00174   0.00000   0.26078   0.25582   2.34145
   D40       -1.00115   0.00230  -0.00030   0.17509   0.17588  -0.82527
   D41        2.64409  -0.00119   0.00062   0.12929   0.13168   2.77577
   D42       -2.60050  -0.01195  -0.00043   0.16267   0.16320  -2.43731
   D43       -0.92649   0.01523  -0.00101  -0.07124  -0.07279  -0.99928
   D44        2.23930   0.00965  -0.00197   0.05084   0.05131   2.29061
   D45        0.52016  -0.00448   0.00009  -0.06920  -0.06936   0.45080
   D46        0.62634  -0.00353   0.00017  -0.01523  -0.01863   0.60770
   D47        0.76726   0.00382  -0.00014   0.10552   0.10167   0.86893
   D48       -2.62143  -0.00675   0.00009  -0.04623  -0.04579  -2.66722
   D49       -1.27826  -0.01328   0.00004   0.00391   0.00131  -1.27695
   D50       -1.38480  -0.00265  -0.00001  -0.13023  -0.12733  -1.51213
   D51       -1.27862  -0.00171   0.00007  -0.07626  -0.07661  -1.35523
   D52       -1.13771   0.00565  -0.00024   0.04449   0.04370  -1.09401
   D53        1.75679  -0.00492  -0.00001  -0.10726  -0.10376   1.65303
   D54        3.09997  -0.01145  -0.00005  -0.05712  -0.05666   3.04331
   D55        1.04256  -0.00121   0.00046  -0.01395  -0.01408   1.02848
   D56        3.13778   0.00246  -0.00020   0.01430   0.01456  -3.13085
   D57       -1.06094  -0.00158   0.00010   0.00477   0.00475  -1.05619
   D58       -1.04654  -0.00074   0.00034   0.00440   0.00420  -1.04233
   D59        1.04868   0.00294  -0.00032   0.03266   0.03284   1.08152
   D60        3.13315  -0.00110  -0.00003   0.02313   0.02303  -3.12701
   D61        3.12442  -0.00163   0.00014   0.02434   0.02409  -3.13467
   D62       -1.06355   0.00205  -0.00052   0.05259   0.05273  -1.01082
   D63        1.02092  -0.00199  -0.00022   0.04307   0.04292   1.06384
   D64       -1.14467   0.00116   0.00074  -0.00406  -0.00332  -1.14799
   D65        3.01289   0.00191  -0.00029   0.00077   0.00010   3.01299
   D66        0.94510   0.00224   0.00028   0.00599   0.00613   0.95122
   D67        3.13644   0.00106   0.00045   0.00867   0.00916  -3.13759
   D68        1.01081   0.00181  -0.00059   0.01350   0.01258   1.02339
   D69       -1.05698   0.00214  -0.00001   0.01873   0.01860  -1.03838
   D70        2.74964  -0.00827  -0.00046  -0.05380  -0.05422   2.69542
   D71       -1.49890  -0.00786  -0.00023  -0.03977  -0.04137  -1.54027
   D72       -0.48197  -0.00037  -0.00089   0.07206   0.07053  -0.41144
   D73        2.67858   0.00049  -0.00144   0.14840   0.14636   2.82494
   D74       -2.98238  -0.00071   0.00067  -0.10668  -0.10747  -3.08985
   D75        3.07436  -0.00755   0.00092  -0.26673  -0.26425   2.81011
   D76        0.15921   0.00108   0.00067  -0.12480  -0.12446   0.03475
   D77       -1.13803   0.00603   0.00072  -0.16478  -0.16447  -1.30250
   D78       -2.08976   0.00259  -0.00051   0.04129   0.04044  -2.04932
   D79        1.03201   0.00169   0.00003  -0.03821  -0.03737   0.99464
   D80        0.02381   0.00364   0.00007   0.05315   0.05284   0.07665
   D81       -3.13761   0.00274   0.00062  -0.02635  -0.02497   3.12061
   D82        2.10751   0.00462  -0.00022   0.03460   0.03396   2.14147
   D83       -1.05391   0.00372   0.00032  -0.04490  -0.04385  -1.09775
   D84       -2.75814  -0.00027  -0.00089   0.11639   0.11403  -2.64411
   D85        0.77118  -0.00999  -0.00018   0.03827   0.03134   0.80252
   D86       -2.16199  -0.00129  -0.00002   0.12383   0.11933  -2.04266
   D87       -2.19968   0.00017  -0.00027  -0.01394  -0.00870  -2.20838
   D88        0.88710  -0.00369   0.00003   0.07000   0.06920   0.95630
   D89        2.48645   0.01140   0.00016   0.07397   0.07486   2.56131
   D90        3.14045  -0.00063   0.00009  -0.02557  -0.02603   3.11441
   D91        0.01814   0.00025  -0.00049   0.05236   0.05243   0.07056
         Item               Value     Threshold  Converged?
 Maximum Force            0.300206     0.000450     NO 
 RMS     Force            0.028177     0.000300     NO 
 Maximum Displacement     0.949633     0.001800     NO 
 RMS     Displacement     0.207826     0.001200     NO 
 Predicted change in Energy=-1.649423D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:15:59 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.316324    5.255272    0.458799
      2          6           0       -9.265254    4.374462   -0.210569
      3          1           0      -11.266469    4.725294    0.482712
      4          1           0      -10.472233    6.200495   -0.058910
      5          1           0      -10.011099    5.445740    1.496126
      6          6           0       -7.866883    5.046417   -0.264034
      7          8           0       -6.855515    4.397391   -0.453972
      8          8           0       -7.733424    6.322831   -0.017571
      9          1           0       -8.517870    6.860651    0.097383
     10          7           0       -9.237917    3.120017    0.555410
     11          1           0       -9.550446    4.095044   -1.225366
     12          1           0       -8.868157    3.245203    1.490956
     13          1           0       -8.851907    2.274865    0.080708
     14          1           0       -4.046797   -0.755750    0.481429
     15          1           0       -6.524388   -0.420782    0.317118
     16          6           0       -3.936231    0.251940    0.083750
     17          7           0       -6.366118    0.544226    0.049182
     18          1           0       -3.859986    0.947483    0.925108
     19          8           0       -5.792595    2.870525   -0.985310
     20          6           0       -5.157576    0.620869   -0.755851
     21          1           0       -3.011917    0.305120   -0.484976
     22          1           0       -7.198345    0.782901   -0.490453
     23          6           0       -4.996356    2.003776   -1.315010
     24          8           0       -3.976532    2.331844   -2.052408
     25          1           0       -5.255738   -0.077355   -1.595393
     26          1           0       -3.361047    1.625434   -2.270861
     27         29           0       -7.450198    2.650193   -0.386866
     28         17           0       -8.094297    2.208646   -2.168421
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.525984   0.000000
     3  H    1.088221   2.146762   0.000000
     4  H    1.088934   2.194128   1.760791   0.000000
     5  H    1.097948   2.148659   1.766920   1.788977   0.000000
     6  C    2.562395   1.552361   3.495416   2.856890   2.802728
     7  O    3.680531   2.422109   4.521218   4.060530   3.854819
     8  O    2.835133   2.485939   3.909580   2.741851   2.871998
     9  H    2.437683   2.614298   3.501860   2.068760   2.487607
    10  N    2.394078   1.470069   2.587899   3.374947   2.625214
    11  H    2.183829   1.090514   2.501895   2.577447   3.072963
    12  H    2.683824   2.080409   2.993180   3.702553   2.479659
    13  H    3.342199   2.159630   3.463570   4.249178   3.660817
    14  H    8.685612   7.350525   9.064519   9.485122   8.663775
    15  H    6.827623   5.548437   6.999775   7.718043   6.925554
    16  C    8.116623   6.743908   8.596654   8.838834   8.116304
    17  N    6.161644   4.810734   6.456215   6.990367   6.277290
    18  H    7.775525   6.500067   8.326078   8.502014   7.641765
    19  O    5.313811   3.862824   5.963099   5.817725   5.530374
    20  C    7.040294   5.591047   7.463171   7.737153   7.204684
    21  H    8.874068   7.465860   9.413394   9.518051   8.907261
    22  H    5.533984   4.153283   5.747969   6.344675   5.796564
    23  C    6.482336   5.006339   7.067728   7.012522   6.700541
    24  O    7.419269   5.961144   8.080756   7.818863   7.661883
    25  H    7.633226   6.149197   7.969495   8.305660   7.916788
    26  H    8.306782   6.830930   8.926757   8.740301   8.544479
    27  Cu   3.964374   2.509703   4.430140   4.673852   4.233079
    28  Cl   4.595826   3.145644   4.839907   5.102888   5.251839
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.216625   0.000000
     8  O    1.306824   2.160669   0.000000
     9  H    1.961084   3.022427   0.958029   0.000000
    10  N    2.502446   2.885546   3.584665   3.836743   0.000000
    11  H    2.159550   2.819417   3.118232   3.234881   2.054145
    12  H    2.706827   3.026716   3.610411   3.890529   1.013726
    13  H    2.961523   2.962529   4.200796   4.597965   1.043373
    14  H    6.986695   5.942956   7.996657   8.840110   6.478794
    15  H    5.659531   4.890707   6.859308   7.552583   4.467357
    16  C    6.209508   5.098640   7.161331   8.041558   6.046172
    17  N    4.756061   3.916574   5.938540   6.673048   3.890783
    18  H    5.854105   4.772517   6.692274   7.572752   5.811947
    19  O    3.091507   1.934797   4.076978   4.951813   3.782368
    20  C    5.212265   4.151656   6.300192   7.138239   4.961283
    21  H    6.789655   5.614347   7.663155   8.580772   6.911521
    22  H    4.321548   3.630895   5.585764   6.247059   3.273499
    23  C    4.313020   3.150754   5.275332   6.163209   4.768155
    24  O    5.069716   3.887161   5.846604   6.764277   5.924872
    25  H    5.902849   4.887277   7.042075   7.851300   5.541380
    26  H    6.002752   4.816236   6.801509   7.720679   6.690230
    27  Cu   2.435283   1.846849   3.702008   4.370626   2.074743
    28  Cl   3.425106   3.043767   4.656490   5.191765   3.091556
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.926799   0.000000
    13  H    2.346665   1.711904   0.000000
    14  H    7.532164   6.346044   5.695111   0.000000
    15  H    5.650572   4.506728   3.569278   2.505526   0.000000
    16  C    6.928394   5.938328   5.315647   1.088950   2.684319
    17  N    4.936873   3.954009   3.029068   2.693701   1.013943
    18  H    6.849308   5.539086   5.233950   1.769958   3.056279
    19  O    3.959611   3.966277   3.294024   4.283573   3.614490
    20  C    5.620289   5.069880   4.133233   2.158650   2.025950
    21  H    7.593686   6.844264   6.189134   1.769282   3.675288
    22  H    4.128289   3.574519   2.299229   3.639265   1.598512
    23  C    5.012103   4.940185   4.109354   3.426928   3.298060
    24  O    5.904354   6.108817   5.321909   3.994809   4.436572
    25  H    5.999196   5.797802   4.612449   2.496987   2.320584
    26  H    6.745420   6.863175   6.008426   3.703429   4.570706
    27  Cu   2.683602   2.427109   1.524561   4.892598   3.283840
    28  Cl   2.562854   3.881282   2.374224   5.673765   3.944161
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.447647   0.000000
    18  H    1.094294   2.685249   0.000000
    19  O    3.383188   2.609745   3.329079   0.000000
    20  C    1.527325   1.454142   2.148498   2.348798   0.000000
    21  H    1.086570   3.404874   1.766406   3.816256   2.185617
    22  H    3.354551   1.020182   3.629813   2.564993   2.064323
    23  C    2.479782   2.422303   2.724926   1.222274   1.500360
    24  O    2.981744   3.649984   3.285672   2.174158   2.450176
    25  H    2.160799   2.079407   3.057996   3.057844   1.096349
    26  H    2.785949   3.947412   3.304962   3.019158   2.555762
    27  Cu   4.280311   2.408415   4.184509   1.776043   3.083897
    28  Cl   5.117664   3.267210   5.393501   2.671267   3.625013
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.213607   0.000000
    23  C    2.740873   2.649374   0.000000
    24  O    2.737688   3.901155   1.300549   0.000000
    25  H    2.532596   2.394713   2.115892   2.765768   0.000000
    26  H    2.248223   4.313301   1.931587   0.962059   2.635450
    27  Cu   5.020690   1.887046   2.701971   3.865454   3.703472
    28  Cl   5.682252   2.377195   3.219864   4.121241   3.689387
                   26         27         28
    26  H    0.000000
    27  Cu   4.617436   0.000000
    28  Cl   4.770145   1.945190   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.05D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.100628   -0.417851   -0.401923
      2          6           0        2.644878   -0.325760    0.046338
      3          1           0        4.454186   -1.438066   -0.266335
      4          1           0        4.761035    0.243271    0.157145
      5          1           0        4.157736   -0.181463   -1.472600
      6          6           0        2.050508    1.096443   -0.137747
      7          8           0        0.849085    1.287875   -0.148399
      8          8           0        2.831404    2.117165   -0.374637
      9          1           0        3.781092    1.997837   -0.333750
     10          7           0        1.912526   -1.328324   -0.740828
     11          1           0        2.517733   -0.618196    1.089188
     12          1           0        1.863725   -1.088510   -1.724569
     13          1           0        0.999288   -1.663035   -0.363215
     14          1           0       -4.477633   -0.846577   -1.694012
     15          1           0       -2.457166   -2.194057   -1.077839
     16          6           0       -3.954147    0.023023   -1.299588
     17          7           0       -1.977426   -1.338634   -0.820587
     18          1           0       -3.424753    0.509450   -2.124578
     19          8           0       -1.020810    0.888324    0.147046
     20          6           0       -2.937917   -0.410798   -0.245170
     21          1           0       -4.685262    0.723774   -0.905820
     22          1           0       -1.288464   -1.647101   -0.134327
     23          6           0       -2.228511    0.790153    0.307588
     24          8           0       -2.874002    1.776878    0.856351
     25          1           0       -3.452669   -0.913717    0.581924
     26          1           0       -3.826089    1.669922    0.943811
     27         29           0        0.144423   -0.419257   -0.147559
     28         17           0        0.059131   -0.989387    1.710247
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.0443261      0.3524843      0.3230100
 Leave Link  202 at Mon Jul 26 23:15:59 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1670.6928933398 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2049
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.31D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       6.05%
 GePol: Cavity surface area                          =    274.382 Ang**2
 GePol: Cavity volume                                =    289.422 Ang**3
 Leave Link  301 at Mon Jul 26 23:15:59 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.00D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.02D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:15:59 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:16:00 2021, MaxMem=  4294967296 cpu:         2.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999986   -0.002556    0.002110   -0.004121 Ang=  -0.61 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7561 S= 0.5030
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.88097369822    
 Leave Link  401 at Mon Jul 26 23:16:03 2021, MaxMem=  4294967296 cpu:        48.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12595203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   2033.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.36D-15 for   2034    725.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2033.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.25D-10 for   1472   1449.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    136.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.76D-15 for   1417    615.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    907.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.82D-16 for   2041   1949.
 E= -2747.20169516473    
 DIIS: error= 4.18D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.20169516473     IErMin= 1 ErrMin= 4.18D-02
 ErrMax= 4.18D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D+00 BMatP= 1.77D+00
 IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=4.39D-01 MaxDP=8.35D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.38D-01    CP:  1.42D+00
 E= -2744.86947238045     Delta-E=        2.332222784284 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.16D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.20169516473     IErMin= 1 ErrMin= 4.18D-02
 ErrMax= 6.16D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D+01 BMatP= 1.77D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.928D+00 0.722D-01
 Coeff:      0.928D+00 0.722D-01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.319 Goal=   None    Shift=    0.000
 RMSDP=4.46D-01 MaxDP=8.36D+01 DE= 2.33D+00 OVMax= 3.08D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.92D-02    CP:  1.01D+00  2.88D-01
 E= -2747.28770478959     Delta-E=       -2.418232409147 Rises=F Damp=F
 DIIS: error= 1.17D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.28770478959     IErMin= 3 ErrMin= 1.17D-02
 ErrMax= 1.17D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.13D-01 BMatP= 1.77D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-01 0.109D+00 0.830D+00
 Coeff:      0.607D-01 0.109D+00 0.830D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.251 Goal=   None    Shift=    0.000
 RMSDP=3.17D-02 MaxDP=6.12D+00 DE=-2.42D+00 OVMax= 3.99D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  7.60D-03    CP:  1.04D+00  3.57D-01  8.95D-01
 E= -2747.33593015087     Delta-E=       -0.048225361274 Rises=F Damp=F
 DIIS: error= 2.42D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.33593015087     IErMin= 4 ErrMin= 2.42D-03
 ErrMax= 2.42D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.32D-02 BMatP= 5.13D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.605D-02 0.122D-01 0.197D+00 0.797D+00
 Coeff:     -0.605D-02 0.122D-01 0.197D+00 0.797D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.21D-03 MaxDP=7.12D-01 DE=-4.82D-02 OVMax= 1.31D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.92D-03    CP:  1.01D+00  3.50D-01  8.69D-01  1.02D+00
 E= -2747.33873612791     Delta-E=       -0.002805977044 Rises=F Damp=F
 DIIS: error= 8.01D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.33873612791     IErMin= 5 ErrMin= 8.01D-04
 ErrMax= 8.01D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.39D-03 BMatP= 2.32D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.313D-02-0.377D-02 0.556D-01 0.328D+00 0.623D+00
 Coeff:     -0.313D-02-0.377D-02 0.556D-01 0.328D+00 0.623D+00
 Gap=     0.345 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.54D-03 MaxDP=2.10D-01 DE=-2.81D-03 OVMax= 7.67D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.66D-04    CP:  1.02D+00  3.51D-01  8.90D-01  1.03D+00  7.71D-01
 E= -2747.33986752226     Delta-E=       -0.001131394345 Rises=F Damp=F
 DIIS: error= 4.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.33986752226     IErMin= 6 ErrMin= 4.17D-04
 ErrMax= 4.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-03 BMatP= 5.39D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.915D-03-0.218D-02 0.244D-01-0.105D-01 0.109D+00 0.880D+00
 Coeff:     -0.915D-03-0.218D-02 0.244D-01-0.105D-01 0.109D+00 0.880D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.272 Goal=   None    Shift=    0.000
 RMSDP=1.45D-03 MaxDP=2.34D-01 DE=-1.13D-03 OVMax= 5.73D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.08D-04    CP:  1.02D+00  3.48D-01  8.99D-01  9.90D-01  7.28D-01
                    CP:  1.29D+00
 E= -2747.34012644362     Delta-E=       -0.000258921365 Rises=F Damp=F
 DIIS: error= 1.61D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.34012644362     IErMin= 7 ErrMin= 1.61D-04
 ErrMax= 1.61D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.78D-04 BMatP= 1.04D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.169D-03-0.124D-03 0.932D-03-0.880D-01-0.134D+00 0.192D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.169D-03-0.124D-03 0.932D-03-0.880D-01-0.134D+00 0.192D+00
 Coeff:      0.103D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=1.99D-01 DE=-2.59D-04 OVMax= 6.82D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.66D-04    CP:  1.02D+00  3.46D-01  9.02D-01  9.67D-01  6.93D-01
                    CP:  1.47D+00  1.46D+00
 E= -2747.34024031823     Delta-E=       -0.000113874607 Rises=F Damp=F
 DIIS: error= 9.26D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.34024031823     IErMin= 8 ErrMin= 9.26D-05
 ErrMax= 9.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.23D-05 BMatP= 1.78D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.210D-03 0.249D-03-0.238D-02-0.147D-01-0.437D-01-0.158D+00
 Coeff-Com:  0.260D+00 0.958D+00
 Coeff:      0.210D-03 0.249D-03-0.238D-02-0.147D-01-0.437D-01-0.158D+00
 Coeff:      0.260D+00 0.958D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.69D-04 MaxDP=7.93D-02 DE=-1.14D-04 OVMax= 4.64D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.16D-05    CP:  1.02D+00  3.45D-01  9.02D-01  9.52D-01  6.72D-01
                    CP:  1.52D+00  1.71D+00  1.61D+00
 E= -2747.34027908357     Delta-E=       -0.000038765342 Rises=F Damp=F
 DIIS: error= 7.92D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.34027908357     IErMin= 9 ErrMin= 7.92D-05
 ErrMax= 7.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.49D-05 BMatP= 3.23D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.678D-04 0.108D-03-0.195D-04 0.985D-02 0.858D-02-0.103D+00
 Coeff-Com: -0.943D-01 0.360D+00 0.819D+00
 Coeff:      0.678D-04 0.108D-03-0.195D-04 0.985D-02 0.858D-02-0.103D+00
 Coeff:     -0.943D-01 0.360D+00 0.819D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.18D-04 MaxDP=5.18D-02 DE=-3.88D-05 OVMax= 2.91D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.59D-05    CP:  1.02D+00  3.45D-01  9.01D-01  9.41D-01  6.55D-01
                    CP:  1.51D+00  1.81D+00  2.07D+00  1.65D+00
 E= -2747.34029874313     Delta-E=       -0.000019659562 Rises=F Damp=F
 DIIS: error= 7.29D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.34029874313     IErMin=10 ErrMin= 7.29D-05
 ErrMax= 7.29D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.56D-06 BMatP= 1.49D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.675D-04-0.831D-04 0.193D-02 0.603D-02 0.204D-01 0.538D-01
 Coeff-Com: -0.142D+00-0.392D+00 0.166D+00 0.129D+01
 Coeff:     -0.675D-04-0.831D-04 0.193D-02 0.603D-02 0.204D-01 0.538D-01
 Coeff:     -0.142D+00-0.392D+00 0.166D+00 0.129D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=2.82D-04 MaxDP=6.96D-02 DE=-1.97D-05 OVMax= 3.78D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.87D-05    CP:  1.02D+00  3.44D-01  9.00D-01  9.27D-01  6.30D-01
                    CP:  1.46D+00  1.88D+00  2.74D+00  2.65D+00  2.04D+00
 E= -2747.34032165028     Delta-E=       -0.000022907153 Rises=F Damp=F
 DIIS: error= 6.23D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.34032165028     IErMin=11 ErrMin= 6.23D-05
 ErrMax= 6.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.16D-06 BMatP= 8.56D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-03-0.121D-03 0.288D-03-0.438D-02 0.258D-02 0.901D-01
 Coeff-Com:  0.336D-01-0.346D+00-0.544D+00 0.343D+00 0.143D+01
 Coeff:     -0.104D-03-0.121D-03 0.288D-03-0.438D-02 0.258D-02 0.901D-01
 Coeff:      0.336D-01-0.346D+00-0.544D+00 0.343D+00 0.143D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.10D-04 MaxDP=7.25D-02 DE=-2.29D-05 OVMax= 4.37D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.11D-04    CP:  1.02D+00  3.44D-01  8.97D-01  9.14D-01  6.09D-01
                    CP:  1.38D+00  1.87D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.30D+00
 E= -2747.34034246333     Delta-E=       -0.000020813048 Rises=F Damp=F
 DIIS: error= 4.18D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.34034246333     IErMin=12 ErrMin= 4.18D-05
 ErrMax= 4.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.90D-06 BMatP= 5.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.326D-05 0.902D-05-0.202D-02-0.882D-02-0.171D-01 0.850D-02
 Coeff-Com:  0.152D+00 0.151D+00-0.469D+00-0.101D+01 0.830D+00 0.137D+01
 Coeff:      0.326D-05 0.902D-05-0.202D-02-0.882D-02-0.171D-01 0.850D-02
 Coeff:      0.152D+00 0.151D+00-0.469D+00-0.101D+01 0.830D+00 0.137D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.52D-04 MaxDP=7.83D-02 DE=-2.08D-05 OVMax= 5.24D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.08D-05    CP:  1.02D+00  3.43D-01  8.93D-01  9.01D-01  5.85D-01
                    CP:  1.28D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.72D+00
 E= -2747.34035711565     Delta-E=       -0.000014652322 Rises=F Damp=F
 DIIS: error= 1.62D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.34035711565     IErMin=13 ErrMin= 1.62D-05
 ErrMax= 1.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.42D-07 BMatP= 2.90D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-04 0.340D-04-0.123D-02-0.225D-02-0.843D-02-0.289D-01
 Coeff-Com:  0.625D-01 0.197D+00-0.267D-01-0.624D+00-0.605D-01 0.635D+00
 Coeff-Com:  0.857D+00
 Coeff:      0.353D-04 0.340D-04-0.123D-02-0.225D-02-0.843D-02-0.289D-01
 Coeff:      0.625D-01 0.197D+00-0.267D-01-0.624D+00-0.605D-01 0.635D+00
 Coeff:      0.857D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=2.75D-02 DE=-1.47D-05 OVMax= 1.94D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.47D-05    CP:  1.02D+00  3.43D-01  8.91D-01  8.97D-01  5.78D-01
                    CP:  1.25D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.47D+00
 E= -2747.34035950129     Delta-E=       -0.000002385631 Rises=F Damp=F
 DIIS: error= 1.02D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.34035950129     IErMin=14 ErrMin= 1.02D-05
 ErrMax= 1.02D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-07 BMatP= 8.42D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04 0.541D-05 0.188D-03 0.122D-02 0.152D-02-0.915D-02
 Coeff-Com: -0.146D-01 0.186D-01 0.106D+00 0.289D-01-0.187D+00-0.139D+00
 Coeff-Com:  0.270D+00 0.923D+00
 Coeff:      0.101D-04 0.541D-05 0.188D-03 0.122D-02 0.152D-02-0.915D-02
 Coeff:     -0.146D-01 0.186D-01 0.106D+00 0.289D-01-0.187D+00-0.139D+00
 Coeff:      0.270D+00 0.923D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.03D-05 MaxDP=9.78D-03 DE=-2.39D-06 OVMax= 6.62D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.68D-06    CP:  1.02D+00  3.43D-01  8.91D-01  8.97D-01  5.78D-01
                    CP:  1.24D+00  1.84D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.61D+00  1.55D+00
 E= -2747.34036011051     Delta-E=       -0.000000609225 Rises=F Damp=F
 DIIS: error= 8.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.34036011051     IErMin=15 ErrMin= 8.49D-06
 ErrMax= 8.49D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-07 BMatP= 2.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.750D-05-0.112D-04 0.530D-03 0.105D-02 0.315D-02 0.482D-02
 Coeff-Com: -0.240D-01-0.537D-01 0.498D-01 0.194D+00-0.232D-01-0.263D+00
 Coeff-Com: -0.200D+00 0.257D+00 0.105D+01
 Coeff:     -0.750D-05-0.112D-04 0.530D-03 0.105D-02 0.315D-02 0.482D-02
 Coeff:     -0.240D-01-0.537D-01 0.498D-01 0.194D+00-0.232D-01-0.263D+00
 Coeff:     -0.200D+00 0.257D+00 0.105D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=3.68D-05 MaxDP=7.27D-03 DE=-6.09D-07 OVMax= 6.28D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.38D-06    CP:  1.02D+00  3.43D-01  8.90D-01  8.96D-01  5.78D-01
                    CP:  1.24D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.70D+00  1.94D+00  1.85D+00
 E= -2747.34036054163     Delta-E=       -0.000000431117 Rises=F Damp=F
 DIIS: error= 7.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.34036054163     IErMin=16 ErrMin= 7.50D-06
 ErrMax= 7.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-07 BMatP= 1.69D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.400D-05-0.754D-05 0.643D-04-0.832D-03-0.639D-03 0.458D-02
 Coeff-Com:  0.600D-02-0.134D-01-0.464D-01-0.109D-01 0.119D+00 0.333D-01
 Coeff-Com: -0.178D+00-0.523D+00 0.227D+00 0.138D+01
 Coeff:     -0.400D-05-0.754D-05 0.643D-04-0.832D-03-0.639D-03 0.458D-02
 Coeff:      0.600D-02-0.134D-01-0.464D-01-0.109D-01 0.119D+00 0.333D-01
 Coeff:     -0.178D+00-0.523D+00 0.227D+00 0.138D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.73D-05 MaxDP=1.09D-02 DE=-4.31D-07 OVMax= 8.23D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.40D-06    CP:  1.02D+00  3.43D-01  8.90D-01  8.94D-01  5.75D-01
                    CP:  1.23D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00  2.51D+00  2.63D+00
                    CP:  3.00D+00
 E= -2747.34036100344     Delta-E=       -0.000000461815 Rises=F Damp=F
 DIIS: error= 5.55D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.34036100344     IErMin=17 ErrMin= 5.55D-06
 ErrMax= 5.55D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.13D-08 BMatP= 1.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.473D-05 0.610D-05-0.622D-03-0.130D-02-0.378D-02-0.756D-02
 Coeff-Com:  0.338D-01 0.781D-01-0.589D-01-0.281D+00 0.548D-01 0.333D+00
 Coeff-Com:  0.238D+00-0.436D+00-0.129D+01 0.943D-01 0.225D+01
 Coeff:      0.473D-05 0.610D-05-0.622D-03-0.130D-02-0.378D-02-0.756D-02
 Coeff:      0.338D-01 0.781D-01-0.589D-01-0.281D+00 0.548D-01 0.333D+00
 Coeff:      0.238D+00-0.436D+00-0.129D+01 0.943D-01 0.225D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.03D-04 MaxDP=2.37D-02 DE=-4.62D-07 OVMax= 1.71D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.67D-05    CP:  1.02D+00  3.43D-01  8.89D-01  8.90D-01  5.68D-01
                    CP:  1.19D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.07D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.34036161396     Delta-E=       -0.000000610522 Rises=F Damp=F
 DIIS: error= 2.22D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.34036161396     IErMin=18 ErrMin= 2.22D-06
 ErrMax= 2.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-08 BMatP= 7.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-05 0.335D-05-0.122D-03 0.175D-03-0.402D-03-0.363D-02
 Coeff-Com:  0.501D-02 0.216D-01 0.867D-02-0.562D-01-0.291D-01 0.475D-01
 Coeff-Com:  0.110D+00 0.128D+00-0.329D+00-0.631D+00 0.468D+00 0.126D+01
 Coeff:      0.175D-05 0.335D-05-0.122D-03 0.175D-03-0.402D-03-0.363D-02
 Coeff:      0.501D-02 0.216D-01 0.867D-02-0.562D-01-0.291D-01 0.475D-01
 Coeff:      0.110D+00 0.128D+00-0.329D+00-0.631D+00 0.468D+00 0.126D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.19D-05 MaxDP=1.47D-02 DE=-6.11D-07 OVMax= 9.55D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.02D-05    CP:  1.02D+00  3.43D-01  8.88D-01  8.88D-01  5.63D-01
                    CP:  1.17D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.21D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.85D+00
 E= -2747.34036174815     Delta-E=       -0.000000134186 Rises=F Damp=F
 DIIS: error= 9.30D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.34036174815     IErMin=19 ErrMin= 9.30D-07
 ErrMax= 9.30D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-09 BMatP= 1.81D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-06-0.115D-05 0.118D-03 0.237D-03 0.620D-03 0.858D-03
 Coeff-Com: -0.609D-02-0.126D-01 0.130D-01 0.450D-01-0.100D-01-0.604D-01
 Coeff-Com: -0.340D-01 0.960D-01 0.245D+00-0.111D+00-0.418D+00 0.144D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.370D-06-0.115D-05 0.118D-03 0.237D-03 0.620D-03 0.858D-03
 Coeff:     -0.609D-02-0.126D-01 0.130D-01 0.450D-01-0.100D-01-0.604D-01
 Coeff:     -0.340D-01 0.960D-01 0.245D+00-0.111D+00-0.418D+00 0.144D+00
 Coeff:      0.111D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.84D-05 MaxDP=4.50D-03 DE=-1.34D-07 OVMax= 2.65D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.79D-07    CP:  1.02D+00  3.43D-01  8.88D-01  8.87D-01  5.62D-01
                    CP:  1.17D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.25D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.11D+00  1.35D+00
 E= -2747.34036176026     Delta-E=       -0.000000012114 Rises=F Damp=F
 DIIS: error= 5.64D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176026     IErMin=20 ErrMin= 5.64D-07
 ErrMax= 5.64D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.77D-10 BMatP= 3.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-06-0.609D-06 0.298D-04-0.304D-04 0.936D-04 0.707D-03
 Coeff-Com: -0.134D-02-0.440D-02-0.240D-03 0.120D-01 0.435D-02-0.125D-01
 Coeff-Com: -0.194D-01-0.161D-01 0.893D-01 0.946D-01-0.129D+00-0.220D+00
 Coeff-Com:  0.154D+00 0.105D+01
 Coeff:     -0.182D-06-0.609D-06 0.298D-04-0.304D-04 0.936D-04 0.707D-03
 Coeff:     -0.134D-02-0.440D-02-0.240D-03 0.120D-01 0.435D-02-0.125D-01
 Coeff:     -0.194D-01-0.161D-01 0.893D-01 0.946D-01-0.129D+00-0.220D+00
 Coeff:      0.154D+00 0.105D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=5.03D-06 MaxDP=1.26D-03 DE=-1.21D-08 OVMax= 5.59D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.34036176161     Delta-E=       -0.000000001342 Rises=F Damp=F
 DIIS: error= 4.78D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176161     IErMin=20 ErrMin= 4.78D-07
 ErrMax= 4.78D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-10 BMatP= 8.77D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-08-0.241D-04-0.448D-04-0.110D-03-0.157D-03 0.121D-02
 Coeff-Com:  0.264D-02-0.244D-02-0.925D-02 0.208D-02 0.116D-01 0.742D-02
 Coeff-Com: -0.203D-01-0.442D-01 0.197D-01 0.825D-01-0.337D-01-0.216D+00
 Coeff-Com:  0.622D-01 0.114D+01
 Coeff:     -0.984D-08-0.241D-04-0.448D-04-0.110D-03-0.157D-03 0.121D-02
 Coeff:      0.264D-02-0.244D-02-0.925D-02 0.208D-02 0.116D-01 0.742D-02
 Coeff:     -0.203D-01-0.442D-01 0.197D-01 0.825D-01-0.337D-01-0.216D+00
 Coeff:      0.622D-01 0.114D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=2.38D-04 DE=-1.34D-09 OVMax= 1.81D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.43D-07    CP:  1.00D+00
 E= -2747.34036176264     Delta-E=       -0.000000001033 Rises=F Damp=F
 DIIS: error= 4.00D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176264     IErMin=20 ErrMin= 4.00D-07
 ErrMax= 4.00D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-10 BMatP= 4.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-04 0.196D-04-0.411D-04-0.411D-03 0.760D-03 0.259D-02
 Coeff-Com:  0.731D-04-0.699D-02-0.172D-02 0.658D-02 0.109D-01 0.610D-02
 Coeff-Com: -0.514D-01-0.532D-01 0.863D-01 0.119D+00-0.150D+00-0.582D+00
 Coeff-Com:  0.371D+00 0.124D+01
 Coeff:     -0.154D-04 0.196D-04-0.411D-04-0.411D-03 0.760D-03 0.259D-02
 Coeff:      0.731D-04-0.699D-02-0.172D-02 0.658D-02 0.109D-01 0.610D-02
 Coeff:     -0.514D-01-0.532D-01 0.863D-01 0.119D+00-0.150D+00-0.582D+00
 Coeff:      0.371D+00 0.124D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=2.70D-04 DE=-1.03D-09 OVMax= 2.18D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.55D-07    CP:  1.00D+00  2.04D+00
 E= -2747.34036176337     Delta-E=       -0.000000000729 Rises=F Damp=F
 DIIS: error= 2.71D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176337     IErMin=20 ErrMin= 2.71D-07
 ErrMax= 2.71D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-10 BMatP= 2.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-04-0.367D-04-0.121D-03 0.117D-03 0.303D-03-0.140D-03
 Coeff-Com: -0.120D-02 0.743D-03 0.224D-03 0.390D-03 0.552D-02 0.859D-02
 Coeff-Com: -0.154D-01-0.274D-01 0.316D-01 0.129D+00-0.124D-01-0.873D+00
 Coeff-Com: -0.166D+00 0.192D+01
 Coeff:     -0.131D-04-0.367D-04-0.121D-03 0.117D-03 0.303D-03-0.140D-03
 Coeff:     -0.120D-02 0.743D-03 0.224D-03 0.390D-03 0.552D-02 0.859D-02
 Coeff:     -0.154D-01-0.274D-01 0.316D-01 0.129D+00-0.124D-01-0.873D+00
 Coeff:     -0.166D+00 0.192D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.74D-06 MaxDP=4.33D-04 DE=-7.29D-10 OVMax= 3.13D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  6.36D-07    CP:  1.00D+00  3.00D+00  2.87D+00
 E= -2747.34036176423     Delta-E=       -0.000000000864 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176423     IErMin=20 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.19D-11 BMatP= 1.47D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04 0.178D-04-0.124D-03-0.198D-03-0.196D-03 0.513D-03
 Coeff-Com:  0.641D-03-0.334D-03-0.202D-02-0.421D-02 0.129D-01 0.198D-01
 Coeff-Com: -0.259D-01-0.423D-01 0.599D-01 0.247D+00-0.249D+00-0.588D+00
 Coeff-Com:  0.222D+00 0.135D+01
 Coeff:      0.140D-04 0.178D-04-0.124D-03-0.198D-03-0.196D-03 0.513D-03
 Coeff:      0.641D-03-0.334D-03-0.202D-02-0.421D-02 0.129D-01 0.198D-01
 Coeff:     -0.259D-01-0.423D-01 0.599D-01 0.247D+00-0.249D+00-0.588D+00
 Coeff:      0.222D+00 0.135D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=2.95D-04 DE=-8.64D-10 OVMax= 1.94D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  4.80D-07    CP:  1.00D+00  3.00D+00  3.00D+00  2.38D+00
 E= -2747.34036176437     Delta-E=       -0.000000000135 Rises=F Damp=F
 DIIS: error= 3.92D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176437     IErMin=20 ErrMin= 3.92D-08
 ErrMax= 3.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.66D-12 BMatP= 4.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.229D-04 0.159D-05-0.288D-04-0.812D-04 0.194D-03 0.552D-04
 Coeff-Com: -0.119D-03-0.363D-03-0.226D-02 0.104D-02 0.799D-02-0.485D-03
 Coeff-Com: -0.164D-01-0.143D-01 0.623D-01 0.140D+00-0.101D+00-0.399D+00
 Coeff-Com:  0.326D+00 0.996D+00
 Coeff:      0.229D-04 0.159D-05-0.288D-04-0.812D-04 0.194D-03 0.552D-04
 Coeff:     -0.119D-03-0.363D-03-0.226D-02 0.104D-02 0.799D-02-0.485D-03
 Coeff:     -0.164D-01-0.143D-01 0.623D-01 0.140D+00-0.101D+00-0.399D+00
 Coeff:      0.326D+00 0.996D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.76D-07 MaxDP=1.12D-04 DE=-1.35D-10 OVMax= 6.21D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.02D-07    CP:  1.00D+00  3.00D+00  3.00D+00  2.97D+00  1.38D+00
 E= -2747.34036176442     Delta-E=       -0.000000000056 Rises=F Damp=F
 DIIS: error= 1.53D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176442     IErMin=20 ErrMin= 1.53D-08
 ErrMax= 1.53D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-12 BMatP= 7.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-04 0.920D-06 0.379D-04 0.356D-05-0.619D-04 0.217D-04
 Coeff-Com:  0.214D-03-0.501D-05-0.171D-02-0.102D-02 0.404D-02 0.197D-02
 Coeff-Com: -0.130D-01-0.194D-01 0.673D-01 0.613D-01-0.112D+00-0.140D+00
 Coeff-Com:  0.163D+00 0.988D+00
 Coeff:     -0.112D-04 0.920D-06 0.379D-04 0.356D-05-0.619D-04 0.217D-04
 Coeff:      0.214D-03-0.501D-05-0.171D-02-0.102D-02 0.404D-02 0.197D-02
 Coeff:     -0.130D-01-0.194D-01 0.673D-01 0.613D-01-0.112D+00-0.140D+00
 Coeff:      0.163D+00 0.988D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=4.27D-05 DE=-5.64D-11 OVMax= 1.66D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.51D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.46D+00
 E= -2747.34036176443     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 8.59D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.34036176443     IErMin=20 ErrMin= 8.59D-09
 ErrMax= 8.59D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-13 BMatP= 1.25D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.106D-05 0.276D-04-0.180D-04-0.415D-04-0.175D-04 0.135D-03
 Coeff-Com:  0.584D-03-0.683D-03-0.230D-02 0.133D-02 0.468D-02-0.152D-02
 Coeff-Com: -0.215D-01-0.200D-02 0.455D-01 0.335D-01-0.119D+00-0.112D+00
 Coeff-Com:  0.314D+00 0.859D+00
 Coeff:     -0.106D-05 0.276D-04-0.180D-04-0.415D-04-0.175D-04 0.135D-03
 Coeff:      0.584D-03-0.683D-03-0.230D-02 0.133D-02 0.468D-02-0.152D-02
 Coeff:     -0.215D-01-0.200D-02 0.455D-01 0.335D-01-0.119D+00-0.112D+00
 Coeff:      0.314D+00 0.859D+00
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.68D-08 MaxDP=1.02D-05 DE=-3.64D-12 OVMax= 4.73D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.47D+00  1.33D+00
 E= -2747.34036176430     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 4.99D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.34036176443     IErMin=20 ErrMin= 4.99D-09
 ErrMax= 4.99D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.16D-14 BMatP= 3.69D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-04 0.222D-04-0.567D-05-0.556D-04-0.712D-04 0.113D-03
 Coeff-Com:  0.613D-03 0.563D-06-0.120D-02-0.774D-04 0.386D-02 0.289D-02
 Coeff-Com: -0.213D-01-0.123D-01 0.416D-01 0.215D-01-0.722D-01-0.202D+00
 Coeff-Com:  0.133D+00 0.111D+01
 Coeff:      0.113D-04 0.222D-04-0.567D-05-0.556D-04-0.712D-04 0.113D-03
 Coeff:      0.613D-03 0.563D-06-0.120D-02-0.774D-04 0.386D-02 0.289D-02
 Coeff:     -0.213D-01-0.123D-01 0.416D-01 0.215D-01-0.722D-01-0.202D+00
 Coeff:      0.133D+00 0.111D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=3.84D-06 DE= 1.26D-10 OVMax= 1.96D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.56D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.46D+00  1.29D+00  1.19D+00
 E= -2747.34036176439     Delta-E=       -0.000000000085 Rises=F Damp=F
 DIIS: error= 2.51D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.34036176443     IErMin=20 ErrMin= 2.51D-09
 ErrMax= 2.51D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.99D-14 BMatP= 9.16D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.524D-05-0.459D-06 0.175D-04-0.721D-05-0.153D-03 0.195D-03
 Coeff-Com:  0.597D-03-0.429D-03-0.140D-02 0.949D-03 0.711D-02-0.198D-02
 Coeff-Com: -0.164D-01-0.483D-02 0.411D-01 0.225D-01-0.142D+00-0.228D+00
 Coeff-Com:  0.293D+00 0.103D+01
 Coeff:     -0.524D-05-0.459D-06 0.175D-04-0.721D-05-0.153D-03 0.195D-03
 Coeff:      0.597D-03-0.429D-03-0.140D-02 0.949D-03 0.711D-02-0.198D-02
 Coeff:     -0.164D-01-0.483D-02 0.411D-01 0.225D-01-0.142D+00-0.228D+00
 Coeff:      0.293D+00 0.103D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.93D-09 MaxDP=1.30D-06 DE=-8.46D-11 OVMax= 1.06D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.15D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.46D+00  1.31D+00  1.32D+00  1.23D+00
 E= -2747.34036176434     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.67D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.34036176443     IErMin=20 ErrMin= 1.67D-09
 ErrMax= 1.67D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.25D-15 BMatP= 2.99D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.66D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-9.67D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.86D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.90D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.111D-03-0.360D-04 0.276D-03 0.138D-04-0.975D-03-0.198D-03
 Coeff-Com:  0.558D-02 0.432D-03-0.117D-01 0.364D-02 0.207D-01 0.123D-01
 Coeff-Com: -0.555D-01-0.206D+00 0.828D-01 0.115D+01
 Coeff:     -0.111D-03-0.360D-04 0.276D-03 0.138D-04-0.975D-03-0.198D-03
 Coeff:      0.558D-02 0.432D-03-0.117D-01 0.364D-02 0.207D-01 0.123D-01
 Coeff:     -0.555D-01-0.206D+00 0.828D-01 0.115D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=6.48D-09 MaxDP=1.45D-06 DE= 4.18D-11 OVMax= 6.18D-08

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.68D-09    CP:  1.00D+00  3.00D+00  3.00D+00  3.00D+00  1.52D+00
                    CP:  1.46D+00  1.34D+00  1.40D+00  1.31D+00  1.52D+00
 E= -2747.34036176427     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 1.34D-09 at cycle  31 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.34036176443     IErMin=17 ErrMin= 1.34D-09
 ErrMax= 1.34D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-15 BMatP= 7.25D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.73D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.03D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.400D-04-0.409D-05-0.253D-03-0.121D-03 0.145D-02 0.846D-03
 Coeff-Com: -0.233D-02-0.252D-02 0.298D-02 0.210D-01 0.197D-01-0.892D-01
 Coeff-Com: -0.190D+00 0.227D+00 0.101D+01
 Coeff:      0.400D-04-0.409D-05-0.253D-03-0.121D-03 0.145D-02 0.846D-03
 Coeff:     -0.233D-02-0.252D-02 0.298D-02 0.210D-01 0.197D-01-0.892D-01
 Coeff:     -0.190D+00 0.227D+00 0.101D+01
 Gap=     0.344 Goal=   None    Shift=    0.000
 Gap=     0.275 Goal=   None    Shift=    0.000
 RMSDP=4.22D-09 MaxDP=8.07D-07 DE= 7.19D-11 OVMax= 5.66D-08

 Error on total polarization charges =  0.01292
 SCF Done:  E(UBHandHLYP) =  -2747.34036176     A.U. after   31 cycles
            NFock= 31  Conv=0.42D-08     -V/T= 2.0025
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7543 S= 0.5021
 <L.S>= 0.000000000000E+00
 KE= 2.740523810139D+03 PE=-9.847977335006D+03 EE= 2.689420269764D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7543,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:20:49 2021, MaxMem=  4294967296 cpu:      4557.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17031853D+03


 **** Warning!!: The largest beta MO coefficient is  0.17666798D+03

 Leave Link  801 at Mon Jul 26 23:20:49 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:20:50 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:20:50 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     207
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:25:22 2021, MaxMem=  4294967296 cpu:      4348.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.30D+02 1.78D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 9.58D+00 4.71D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.41D-01 1.32D-01.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.70D-03 6.76D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.51D-05 7.26D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-07 5.31D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 4.09D-09 4.36D-06.
     39 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 3.57D-11 3.51D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.82D-13 3.39D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-15 3.06D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-16 1.73D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   633 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      159.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Jul 26 23:43:51 2021, MaxMem=  4294967296 cpu:     17737.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     207
 Leave Link  701 at Mon Jul 26 23:43:59 2021, MaxMem=  4294967296 cpu:       130.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Jul 26 23:43:59 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Jul 26 23:47:43 2021, MaxMem=  4294967296 cpu:      3585.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-2.91612743D-01-7.09480331D-01-1.86351934D+00
 Polarizability= 1.91754471D+02-1.86754808D+00 1.46497615D+02
                -4.68122797D+00 4.63814049D-01 1.39581739D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001253841    0.000251959    0.004851496
      2        6          -0.014964201    0.009104095    0.007256833
      3        1           0.003456420    0.001715768   -0.001422576
      4        1           0.000388734   -0.002319298    0.000313457
      5        1          -0.004685535    0.001764379   -0.006768811
      6        6          -0.015167176    0.028343679    0.012518061
      7        8          -0.044437621    0.104991721    0.036210828
      8        8           0.006379795    0.000992413   -0.007117100
      9        1          -0.005052331   -0.006212330   -0.000722208
     10        7           0.022867865    0.000395280   -0.002069831
     11        1           0.001477546    0.008078819    0.002987574
     12        1          -0.006058375   -0.005993307   -0.000214311
     13        1          -0.067750428   -0.003931848    0.022633446
     14        1           0.000477143    0.002723452   -0.002594839
     15        1           0.002131134    0.006327228    0.004973436
     16        6           0.000038031    0.004749577    0.008381407
     17        7          -0.009465135    0.000424495    0.003704754
     18        1           0.000550161   -0.004402292   -0.003331576
     19        8           0.105070700   -0.053631592   -0.047049017
     20        6           0.000939843   -0.018637551   -0.012821006
     21        1          -0.001749936   -0.002473968    0.000116340
     22        1           0.013714182   -0.026635510   -0.005274934
     23        6           0.004787943   -0.010708946    0.015564130
     24        8          -0.004231118    0.003356386   -0.001430946
     25        1           0.006768445    0.004261628   -0.001023346
     26        1          -0.004142168   -0.001738908    0.002549072
     27       29           0.061360320    0.000298272    0.083015734
     28       17          -0.053958080   -0.041093600   -0.113236065
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.113236065 RMS     0.028535379
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Jul 26 23:47:44 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.130908108 RMS     0.014043647
 Search for a local minimum.
 Step number  17 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14044D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.63D-01 DEPred=-1.65D-01 R= 9.90D-01
 TightC=F SS=  1.41D+00  RLast= 1.30D+00 DXNew= 1.1381D+00 3.8905D+00
 Trust test= 9.90D-01 RLast= 1.30D+00 DXMaxT set to 1.14D+00
 ITU=  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00375  -0.00087  -0.00005   0.00062   0.00219
     Eigenvalues ---    0.00237   0.00360   0.00415   0.00487   0.00788
     Eigenvalues ---    0.00916   0.01027   0.01364   0.01661   0.02156
     Eigenvalues ---    0.02524   0.02796   0.03235   0.03306   0.03529
     Eigenvalues ---    0.03919   0.04239   0.04448   0.04661   0.04795
     Eigenvalues ---    0.04929   0.04972   0.05071   0.05243   0.05557
     Eigenvalues ---    0.06281   0.06963   0.09060   0.09415   0.10267
     Eigenvalues ---    0.10353   0.11235   0.12426   0.12546   0.13126
     Eigenvalues ---    0.13143   0.13699   0.14196   0.14543   0.15461
     Eigenvalues ---    0.15703   0.16377   0.16599   0.16782   0.17365
     Eigenvalues ---    0.19121   0.21764   0.22775   0.24392   0.25997
     Eigenvalues ---    0.28686   0.29090   0.32091   0.32601   0.32758
     Eigenvalues ---    0.33752   0.34462   0.34665   0.35422   0.35529
     Eigenvalues ---    0.35666   0.36078   0.36158   0.36436   0.40611
     Eigenvalues ---    0.46455   0.46640   0.46856   0.50877   0.54970
     Eigenvalues ---    0.56308   0.69543   0.81494
 Eigenvalue     1 is  -3.75D-03 should be greater than     0.000000 Eigenvector:
                          A41       D70       D85       D84       D71
   1                    0.35741   0.24822  -0.24317  -0.23908   0.22080
                          D88       D76       D77       D65       D87
   1                   -0.20596   0.20357   0.20244  -0.19800  -0.18051
 Eigenvalue     2 is  -8.72D-04 should be greater than     0.000000 Eigenvector:
                          D41       D36       D43       D84       D28
   1                   -0.43221  -0.36105   0.31048   0.30213  -0.29847
                          D29       D44       A65       D74       D47
   1                   -0.28698   0.18721  -0.17917   0.15191   0.13561
 Eigenvalue     3 is  -5.33D-05 should be greater than     0.000000 Eigenvector:
                          D36       D84       D32       D40       D42
   1                   -0.34835   0.34233  -0.29146   0.28818   0.28109
                          D39       D29       D38       D28       D44
   1                    0.27912   0.26239   0.26102   0.25049  -0.15605
 RFO step:  Lambda=-4.78152536D-02 EMin=-3.75010001D-03
 Quintic linear search produced a step of  0.76688.
 Iteration  1 RMS(Cart)=  0.16973170 RMS(Int)=  0.04310596
 Iteration  2 RMS(Cart)=  0.07269723 RMS(Int)=  0.01318282
 Iteration  3 RMS(Cart)=  0.00707256 RMS(Int)=  0.01036139
 Iteration  4 RMS(Cart)=  0.00159626 RMS(Int)=  0.01033241
 Iteration  5 RMS(Cart)=  0.00003515 RMS(Int)=  0.01033205
 Iteration  6 RMS(Cart)=  0.00001970 RMS(Int)=  0.01033205
 Iteration  7 RMS(Cart)=  0.00000045 RMS(Int)=  0.01033205
 ITry= 1 IFail=0 DXMaxC= 7.24D-01 DCOld= 1.00D+10 DXMaxT= 1.14D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88369  -0.00080  -0.00322  -0.00079  -0.00401   2.87968
    R2        2.05644  -0.00387  -0.01507   0.00433  -0.01074   2.04570
    R3        2.05779  -0.00223  -0.01567   0.01194  -0.00372   2.05406
    R4        2.07482  -0.00739  -0.00503  -0.01528  -0.02031   2.05451
    R5        2.93354   0.00025   0.02543  -0.02943   0.00048   2.93402
    R6        2.77803   0.01003   0.00240  -0.00981  -0.00948   2.76854
    R7        2.06077  -0.00524  -0.00926   0.00218  -0.00707   2.05370
    R8        2.29909  -0.00026  -0.00917   0.01116   0.00644   2.30553
    R9        2.46954  -0.00644  -0.01916   0.01128  -0.00789   2.46165
   R10        4.60202   0.03189   0.11920   0.09692   0.21032   4.81234
   R11        3.65624   0.08845   0.23282   0.18442   0.42824   4.08447
   R12        3.49004   0.03289   0.10200   0.05842   0.14635   3.63639
   R13        1.81041   0.00057  -0.00576   0.00694   0.00118   1.81159
   R14        1.91566  -0.00316  -0.02065   0.00659  -0.01406   1.90160
   R15        1.97169  -0.00858  -0.01681  -0.04633  -0.04097   1.93071
   R16        3.92070   0.02123  -0.04557   0.10776   0.05006   3.97076
   R17        2.88100   0.04803   0.14704   0.19190   0.34259   3.22360
   R18        2.05782  -0.00352  -0.01516   0.00599  -0.00917   2.04865
   R19        1.91607  -0.00504  -0.01785   0.00527  -0.01258   1.90350
   R20        2.06792  -0.00532  -0.00924  -0.00530  -0.01454   2.05337
   R21        2.88623   0.00072  -0.00476   0.00827   0.00350   2.88973
   R22        2.05332  -0.00167  -0.01697   0.01128  -0.00569   2.04763
   R23        2.74793   0.00850   0.00187   0.01041   0.02260   2.77053
   R24        1.92787   0.00227  -0.00184  -0.01847  -0.02378   1.90409
   R25        2.30976   0.00629   0.00096   0.00207   0.00651   2.31627
   R26        3.35623   0.04896   0.12493   0.00564   0.12176   3.47800
   R27        2.83527   0.00425   0.01120   0.00749   0.03605   2.87132
   R28        2.07180  -0.00254  -0.01239  -0.00130  -0.01369   2.05811
   R29        3.56600   0.02803   0.02515   0.22635   0.24120   3.80720
   R30        2.45768  -0.00677  -0.02645   0.01920  -0.00726   2.45042
   R31        1.81803  -0.00196  -0.00247   0.00124  -0.00123   1.81680
   R32        3.67588   0.13091   0.25193  -0.00271   0.24922   3.92510
    A1        1.90701  -0.00181  -0.00366  -0.00598  -0.01001   1.89701
    A2        1.97263  -0.00216   0.03297  -0.03977  -0.00683   1.96579
    A3        1.89978   0.00644  -0.02819   0.05707   0.02883   1.92861
    A4        1.88407   0.00046  -0.00117  -0.00628  -0.00780   1.87628
    A5        1.88226  -0.00094  -0.00545   0.00317  -0.00266   1.87960
    A6        1.91601  -0.00205   0.00479  -0.00727  -0.00224   1.91377
    A7        1.96678  -0.00230  -0.01481   0.00595  -0.00401   1.96276
    A8        1.85126   0.00610  -0.04371   0.06071   0.01902   1.87028
    A9        1.95622  -0.00300   0.05818  -0.07324  -0.01716   1.93906
   A10        1.95041  -0.00120   0.02793  -0.02391  -0.00312   1.94730
   A11        1.89066   0.00102   0.00441  -0.00564  -0.00234   1.88832
   A12        1.84532  -0.00055  -0.03233   0.03759   0.00822   1.85354
   A13        2.12150   0.00653   0.02283   0.00791   0.00860   2.13010
   A14        2.10399  -0.00572  -0.03339  -0.01401  -0.04639   2.05760
   A15        1.29735   0.00396  -0.00067   0.02500   0.02064   1.31800
   A16        2.05511  -0.00082   0.00867   0.00935   0.03579   2.09090
   A17        2.83413   0.00255   0.05155  -0.01361   0.03787   2.87200
   A18        2.74028  -0.00188  -0.00667   0.00731  -0.00063   2.73965
   A19        2.07982  -0.01451  -0.03237  -0.05079  -0.08316   1.99666
   A20        1.96305  -0.00090   0.03344   0.01726   0.04484   2.00789
   A21        2.04995   0.01681   0.03816   0.04391   0.05183   2.10178
   A22        1.54341   0.00596   0.05902   0.02354   0.08529   1.62870
   A23        1.96597  -0.00164   0.03145   0.03623   0.06044   2.02641
   A24        1.70400  -0.00027  -0.08275   0.05729  -0.03394   1.67007
   A25        1.89069  -0.00028  -0.00525   0.00774   0.00246   1.89316
   A26        1.92100  -0.00156   0.00483  -0.01188  -0.00729   1.91371
   A27        1.89949  -0.00059   0.01341  -0.01454  -0.00153   1.89796
   A28        1.90164   0.00294  -0.01717   0.03256   0.01543   1.91707
   A29        1.88815   0.00003  -0.01009   0.01279   0.00280   1.89095
   A30        1.96135  -0.00052   0.01390  -0.02515  -0.01140   1.94994
   A31        1.90306  -0.00121   0.00684   0.02580   0.04893   1.95199
   A32        1.80812  -0.00007  -0.02691   0.04181   0.02177   1.82990
   A33        1.95283   0.00321   0.03463  -0.03424  -0.03690   1.91593
   A34        2.22801  -0.00286  -0.01189  -0.11707  -0.15284   2.07517
   A35        1.92574  -0.00102   0.00330  -0.00553   0.00200   1.92774
   A36        1.91940   0.00209  -0.01656  -0.01591  -0.03502   1.88438
   A37        1.91635  -0.00175   0.01492  -0.01563  -0.00043   1.91591
   A38        1.92219  -0.00240   0.02445  -0.04835  -0.02521   1.89698
   A39        1.89226   0.00383  -0.02098   0.04634   0.02190   1.91416
   A40        1.88730  -0.00073  -0.00550   0.04076   0.03713   1.92442
   A41        1.88740   0.00526  -0.07725  -0.35293  -0.43981   1.44759
   A42        2.07497   0.00779  -0.02036   0.04844   0.01626   2.09123
   A43        2.07703  -0.00532   0.01924  -0.02200  -0.00013   2.07690
   A44        2.12713  -0.00231  -0.00186  -0.02432  -0.01969   2.10744
   A45        2.03218  -0.00862  -0.03786  -0.00463  -0.04248   1.98970
   A46        1.16673  -0.00674   0.00398  -0.05182  -0.04756   1.11917
   A47        1.64031  -0.00937   0.00886  -0.07200  -0.07725   1.56306
   A48        1.62544   0.01126   0.01682   0.04329   0.06742   1.69286
   A49        3.10328   0.00010  -0.02938  -0.12521  -0.14907   2.95421
   A50        1.78533   0.00425  -0.04462   0.02230  -0.01340   1.77193
   A51        1.65061  -0.01110  -0.02653  -0.05538  -0.07871   1.57190
   A52        2.14135  -0.01401  -0.00948  -0.08057  -0.10282   2.03853
   A53        2.67071   0.00414   0.04827   0.13346   0.17919   2.84991
   A54        1.86303   0.00945  -0.01151   0.02249   0.01361   1.87664
   A55        2.76287   0.00437   0.00639  -0.00189   0.01024   2.77311
   A56        1.94337   0.00678  -0.02813  -0.05636  -0.09387   1.84950
   A57        1.75386  -0.00594   0.01433  -0.03730  -0.02704   1.72682
   A58        1.46654   0.00948  -0.03550  -0.04493  -0.07280   1.39374
   A59        1.49128  -0.00418  -0.06837  -0.02812  -0.08318   1.40810
   A60        1.55049  -0.01133   0.00952   0.07259   0.08041   1.63090
   A61        1.59939   0.00631   0.00761   0.03304   0.03980   1.63920
   A62        1.33800  -0.00447   0.03062  -0.07587  -0.02604   1.31195
   A63        3.26508  -0.01532  -0.04633  -0.13173  -0.18872   3.07636
   A64        3.26575   0.00190   0.02568  -0.02871  -0.00983   3.25592
   A65        3.18301   0.00050   0.08029   0.04132   0.16001   3.34302
   A66        3.16672  -0.00317   0.06130  -0.00187   0.04711   3.21384
    D1       -3.12354  -0.00239   0.03393  -0.05031  -0.01469  -3.13823
    D2       -0.98421  -0.00113   0.02840  -0.03511  -0.00802  -0.99223
    D3        1.02148   0.00024  -0.00356   0.00791   0.00392   1.02541
    D4        1.06152  -0.00031   0.01697  -0.01227   0.00625   1.06777
    D5       -3.08233   0.00095   0.01144   0.00293   0.01292  -3.06942
    D6       -1.07664   0.00233  -0.02052   0.04595   0.02486  -1.05178
    D7       -1.07212  -0.00086   0.00824  -0.01724  -0.00713  -1.07925
    D8        1.06721   0.00040   0.00271  -0.00204  -0.00046   1.06675
    D9        3.07290   0.00177  -0.02925   0.04098   0.01148   3.08439
   D10        2.82499  -0.00002  -0.25562   0.14759  -0.10604   2.71895
   D11       -0.23766   0.00032  -0.18210   0.09777  -0.08197  -0.31963
   D12        2.72424   0.00287  -0.13451   0.09039  -0.04635   2.67789
   D13        0.74233  -0.00543  -0.20903   0.08220  -0.12554   0.61679
   D14       -2.32032  -0.00510  -0.13552   0.03239  -0.10147  -2.42179
   D15        0.64158  -0.00254  -0.08793   0.02501  -0.06585   0.57573
   D16       -1.28364  -0.00471  -0.18825   0.05342  -0.13235  -1.41599
   D17        1.93690  -0.00438  -0.11473   0.00360  -0.10828   1.82861
   D18       -1.38439  -0.00182  -0.06714  -0.00378  -0.07266  -1.45705
   D19       -1.18920   0.00252   0.03549   0.00828   0.04712  -1.14208
   D20        2.76941  -0.01170  -0.07531  -0.11298  -0.19199   2.57742
   D21       -2.89283   0.00037   0.10166  -0.06396   0.04287  -2.84996
   D22        0.96048   0.00301   0.00546   0.04153   0.05299   1.01346
   D23       -1.36410  -0.01121  -0.10534  -0.07972  -0.18612  -1.55022
   D24       -0.74316   0.00086   0.07163  -0.03071   0.04874  -0.69442
   D25        3.01386   0.00328   0.00692   0.04465   0.05344   3.06730
   D26        0.68928  -0.01094  -0.10388  -0.07660  -0.18566   0.50362
   D27        1.31023   0.00113   0.07310  -0.02759   0.04919   1.35942
   D28        0.28998   0.00591   0.25911  -0.18436   0.05796   0.34794
   D29       -2.92843   0.00535   0.18798  -0.13691   0.02985  -2.89858
   D30       -0.12193   0.00137  -0.09520   0.08458  -0.01111  -0.13304
   D31        3.09567   0.00136  -0.02426   0.03662   0.01350   3.10917
   D32       -2.65871  -0.00203  -0.15402   0.08787  -0.06681  -2.72551
   D33       -0.44267   0.00088   0.05417  -0.01619   0.03947  -0.40319
   D34       -0.26661  -0.00250   0.16027  -0.03227   0.10853  -0.15807
   D35        2.84986   0.00067   0.09897  -0.03040   0.06142   2.91128
   D36        0.16771  -0.00067   0.06507  -0.24360  -0.16037   0.00734
   D37        1.23782  -0.00855   0.08924  -0.07524   0.00723   1.24505
   D38        2.16539   0.00244   0.09008  -0.01975   0.07640   2.24179
   D39        2.34145  -0.00094   0.19618  -0.03582   0.14546   2.48691
   D40       -0.82527   0.00223   0.13488  -0.03395   0.09835  -0.72692
   D41        2.77577   0.00089   0.10098  -0.24716  -0.12344   2.65233
   D42       -2.43731  -0.00699   0.12515  -0.07880   0.04415  -2.39315
   D43       -0.99928   0.00847  -0.05582   0.22772   0.16784  -0.83144
   D44        2.29061   0.00414   0.03935   0.20943   0.26212   2.55273
   D45        0.45080  -0.00214  -0.05319   0.01647  -0.03572   0.41508
   D46        0.60770  -0.00199  -0.01429  -0.01129  -0.03173   0.57598
   D47        0.86893   0.00185   0.07797  -0.02821   0.03998   0.90891
   D48       -2.66722  -0.00219  -0.03511   0.08530   0.01812  -2.64910
   D49       -1.27695  -0.00839   0.00100  -0.01679  -0.02778  -1.30473
   D50       -1.51213  -0.00203  -0.09765  -0.00558  -0.09017  -1.60230
   D51       -1.35523  -0.00187  -0.05875  -0.03333  -0.08618  -1.44141
   D52       -1.09401   0.00196   0.03351  -0.05025  -0.01447  -1.10847
   D53        1.65303  -0.00208  -0.07957   0.06325  -0.03634   1.61670
   D54        3.04331  -0.00827  -0.04345  -0.03883  -0.08224   2.96107
   D55        1.02848   0.00254  -0.01080   0.06230   0.05068   1.07917
   D56       -3.13085   0.00025   0.01117  -0.01236  -0.00121  -3.13206
   D57       -1.05619  -0.00045   0.00364   0.01834   0.02252  -1.03367
   D58       -1.04233   0.00202   0.00322   0.04023   0.04269  -0.99964
   D59        1.08152  -0.00027   0.02519  -0.03444  -0.00920   1.07233
   D60       -3.12701  -0.00097   0.01766  -0.00373   0.01453  -3.11248
   D61       -3.13467   0.00033   0.01848   0.01823   0.03612  -3.09855
   D62       -1.01082  -0.00196   0.04044  -0.05643  -0.01577  -1.02659
   D63        1.06384  -0.00266   0.03291  -0.02572   0.00796   1.07180
   D64       -1.14799   0.00295  -0.00255   0.24295   0.24049  -0.90750
   D65        3.01299   0.00259   0.00007   0.29847   0.29842  -2.97177
   D66        0.95122   0.00257   0.00470   0.24937   0.25516   1.20638
   D67       -3.13759   0.00196   0.00702   0.19598   0.20657  -2.93102
   D68        1.02339   0.00160   0.00964   0.25150   0.26450   1.28789
   D69       -1.03838   0.00159   0.01427   0.20241   0.22124  -0.81714
   D70        2.69542  -0.00645  -0.04158  -0.25831  -0.28557   2.40985
   D71       -1.54027  -0.00638  -0.03173  -0.22018  -0.23371  -1.77397
   D72       -0.41144   0.00183   0.05408   0.00587   0.05633  -0.35511
   D73        2.82494   0.00003   0.11224  -0.01754   0.09282   2.91775
   D74       -3.08985  -0.00117  -0.08242  -0.08889  -0.18653   3.00680
   D75        2.81011  -0.00387  -0.20264  -0.04038  -0.24744   2.56267
   D76        0.03475  -0.00108  -0.09544  -0.13705  -0.21349  -0.17874
   D77       -1.30250   0.00396  -0.12613  -0.06269  -0.19136  -1.49386
   D78       -2.04932   0.00161   0.03101   0.13378   0.16776  -1.88157
   D79        0.99464   0.00332  -0.02866   0.15818   0.13178   1.12642
   D80        0.07665   0.00013   0.04052   0.08474   0.13326   0.20991
   D81        3.12061   0.00184  -0.01915   0.10914   0.09728  -3.06530
   D82        2.14147   0.00296   0.02605   0.13734   0.16712   2.30859
   D83       -1.09775   0.00467  -0.03362   0.16175   0.13114  -0.96661
   D84       -2.64411   0.00075   0.08745   0.36718   0.42937  -2.21474
   D85        0.80252  -0.00414   0.02404   0.25225   0.21290   1.01543
   D86       -2.04266  -0.00092   0.09151   0.11374   0.21070  -1.83196
   D87       -2.20838   0.00244  -0.00667   0.15959   0.16171  -2.04667
   D88        0.95630  -0.00077   0.05307   0.15242   0.20685   1.16315
   D89        2.56131   0.00854   0.05741   0.17128   0.22756   2.78887
   D90        3.11441   0.00156  -0.01996   0.01812  -0.00327   3.11114
   D91        0.07056  -0.00086   0.04020  -0.01013   0.03151   0.10208
         Item               Value     Threshold  Converged?
 Maximum Force            0.130908     0.000450     NO 
 RMS     Force            0.014044     0.000300     NO 
 Maximum Displacement     0.723545     0.001800     NO 
 RMS     Displacement     0.228405     0.001200     NO 
 Predicted change in Energy=-1.046165D-01
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Jul 26 23:47:44 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.216559    5.138018    0.711755
      2          6           0       -9.231468    4.375670   -0.166068
      3          1           0      -11.137208    4.571805    0.772548
      4          1           0      -10.461573    6.118434    0.311450
      5          1           0       -9.825597    5.242389    1.720842
      6          6           0       -7.871952    5.111754   -0.309287
      7          8           0       -6.840233    4.519141   -0.579191
      8          8           0       -7.832268    6.380643   -0.017326
      9          1           0       -8.689230    6.774466    0.154536
     10          7           0       -9.064343    3.046004    0.425904
     11          1           0       -9.637162    4.215590   -1.161487
     12          1           0       -8.629687    3.035319    1.333410
     13          1           0       -8.885296    2.234100   -0.167901
     14          1           0       -4.296049   -0.485787    0.837477
     15          1           0       -6.697236   -0.041705    0.464745
     16          6           0       -4.116493    0.440661    0.303880
     17          7           0       -6.515810    0.726480   -0.161036
     18          1           0       -4.159088    1.261245    1.014880
     19          8           0       -5.609391    2.906006   -1.323844
     20          6           0       -5.186559    0.630061   -0.771978
     21          1           0       -3.120623    0.409816   -0.122017
     22          1           0       -7.224580    0.652129   -0.873337
     23          6           0       -4.891378    1.928911   -1.503100
     24          8           0       -3.806846    2.065294   -2.200696
     25          1           0       -5.162463   -0.207954   -1.467174
     26          1           0       -3.285188    1.261035   -2.273834
     27         29           0       -7.304332    2.653094   -0.652602
     28         17           0       -8.143006    2.290133   -2.517841
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523860   0.000000
     3  H    1.082537   2.133380   0.000000
     4  H    1.086964   2.185957   1.749615   0.000000
     5  H    1.087199   2.159773   1.751932   1.777163   0.000000
     6  C    2.557420   1.552616   3.481926   2.846903   2.820500
     7  O    3.667305   2.430897   4.504882   4.057718   3.837400
     8  O    2.785771   2.449450   3.849471   2.662723   2.879273
     9  H    2.306770   2.480128   3.350559   1.896365   2.468179
    10  N    2.405376   1.465050   2.597114   3.377155   2.660917
    11  H    2.166935   1.086772   2.473361   2.543622   3.065558
    12  H    2.706651   2.099312   2.993830   3.729049   2.539973
    13  H    3.313426   2.169368   3.379411   4.219298   3.674414
    14  H    8.166726   6.999944   8.507932   9.050200   8.010508
    15  H    6.267071   5.131614   6.410349   7.220876   6.267861
    16  C    7.709885   6.470558   8.159439   8.514529   7.593303
    17  N    5.824000   4.548781   6.084030   6.698168   5.906741
    18  H    7.198208   6.068222   7.727398   7.988017   6.961122
    19  O    5.509223   4.076739   6.142191   6.044630   5.701333
    20  C    6.915492   5.545990   7.302953   7.689072   7.000600
    21  H    8.567577   7.285079   9.076786   9.309445   8.467974
    22  H    5.620289   4.288658   5.777668   6.462378   5.879247
    23  C    6.600113   5.158552   7.153590   7.202205   6.761616
    24  O    7.681694   6.237313   8.298011   8.186831   7.854792
    25  H    7.672746   6.265723   7.972454   8.441993   7.849490
    26  H    8.484612   7.035757   9.049633   9.043148   8.636294
    27  Cu   4.064158   2.630178   4.517017   4.786036   4.323709
    28  Cl   4.779159   3.326417   4.999793   5.294953   5.432620
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220033   0.000000
     8  O    1.302649   2.182891   0.000000
     9  H    1.909892   3.007263   0.958654   0.000000
    10  N    2.495922   2.850791   3.582496   3.757097   0.000000
    11  H    2.155301   2.872982   3.042072   3.029577   2.053257
    12  H    2.753943   3.010301   3.694801   3.921034   1.006283
    13  H    3.054136   3.094003   4.280813   4.556021   1.021690
    14  H    6.740521   5.790434   7.770675   8.513385   5.948072
    15  H    5.342025   4.680980   6.539667   7.108056   3.890842
    16  C    6.024829   4.983230   7.013811   7.813406   5.593203
    17  N    4.592573   3.829410   5.807174   6.434397   3.495670
    18  H    5.510463   4.510376   6.384820   7.187349   5.252978
    19  O    3.318710   2.161409   4.326809   5.161008   3.875295
    20  C    5.245092   4.230455   6.374831   7.133081   4.723231
    21  H    6.687184   5.561571   7.606664   8.461362   6.525145
    22  H    4.541531   3.897182   5.823909   6.378459   3.286851
    23  C    4.521006   3.370599   5.538435   6.375801   4.731024
    24  O    5.420649   4.225173   6.292326   7.180605   5.958363
    25  H    6.081227   5.094002   7.255310   7.988880   5.421868
    26  H    6.302848   5.111303   7.209587   8.093119   6.623695
    27  Cu   2.546580   1.924295   3.817972   4.422117   2.101235
    28  Cl   3.593428   3.228631   4.804311   5.248733   3.175821
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.938121   0.000000
    13  H    2.340688   1.720820   0.000000
    14  H    7.390960   5.605761   5.428605   0.000000
    15  H    5.423316   3.735910   3.219804   2.470189   0.000000
    16  C    6.846545   5.306704   5.116687   1.084099   2.630359
    17  N    4.787236   3.468801   2.808457   2.719183   1.007287
    18  H    6.593483   4.820275   4.968144   1.761349   2.905602
    19  O    4.238433   4.024911   3.538250   4.230890   3.615447
    20  C    5.728490   4.698197   4.076580   2.151388   2.064678
    21  H    7.617723   6.273861   6.046617   1.761920   3.652441
    22  H    4.312985   3.538877   2.399635   3.577433   1.596859
    23  C    5.279021   4.821294   4.222236   3.415185   3.319167
    24  O    6.300501   6.057280   5.472787   3.997227   4.460759
    25  H    6.299533   5.512144   4.638019   2.477757   2.472949
    26  H    7.093257   6.687598   6.061602   3.708569   4.564978
    27  Cu   2.853498   2.418037   1.705854   4.595941   2.979761
    28  Cl   2.789190   3.952757   2.465026   5.810591   4.052597
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.460602   0.000000
    18  H    1.086597   2.687543   0.000000
    19  O    3.310009   2.631359   3.205971   0.000000
    20  C    1.529178   1.466101   2.155679   2.379762   0.000000
    21  H    1.083558   3.410146   1.759511   3.724154   2.176936
    22  H    3.330280   1.007599   3.651524   2.809227   2.040659
    23  C    2.465870   2.426057   2.705966   1.225719   1.519436
    24  O    3.001369   3.645698   3.333241   2.173668   2.450456
    25  H    2.156708   2.100169   3.053834   3.149132   1.089104
    26  H    2.829964   3.896997   3.402844   3.001721   2.503780
    27  Cu   3.996503   2.138982   3.822342   1.840477   2.931190
    28  Cl   5.253139   3.263021   5.423129   2.867775   3.813719
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.179195   0.000000
    23  C    2.711203   2.733241   0.000000
    24  O    2.744525   3.929354   1.296707   0.000000
    25  H    2.521944   2.311863   2.154291   2.746526   0.000000
    26  H    2.319908   4.225041   1.902613   0.961409   2.516504
    27  Cu   4.776740   2.014683   2.658973   3.869692   3.665614
    28  Cl   5.873662   2.496189   3.425385   4.353552   4.028396
                   26         27         28
    26  H    0.000000
    27  Cu   4.551895   0.000000
    28  Cl   4.971617   2.077073   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.62D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.048895   -0.416489   -0.727500
      2          6           0        2.669566   -0.335110   -0.084865
      3          1           0        4.364931   -1.451783   -0.740677
      4          1           0        4.799474    0.147487   -0.179729
      5          1           0        4.010290   -0.069673   -1.757175
      6          6           0        2.127818    1.118706   -0.025334
      7          8           0        0.933929    1.362709    0.034450
      8          8           0        2.981847    2.093223   -0.158927
      9          1           0        3.899717    1.816776   -0.169413
     10          7           0        1.781651   -1.209705   -0.854970
     11          1           0        2.684942   -0.733152    0.926273
     12          1           0        1.617475   -0.920344   -1.804666
     13          1           0        1.012433   -1.700321   -0.395134
     14          1           0       -3.959337   -0.659164   -2.310140
     15          1           0       -1.971848   -1.932259   -1.581477
     16          6           0       -3.579654    0.146563   -1.692146
     17          7           0       -1.713646   -1.243994   -0.892818
     18          1           0       -2.884027    0.735596   -2.283616
     19          8           0       -1.159303    0.974995    0.408273
     20          6           0       -2.861903   -0.434658   -0.473376
     21          1           0       -4.407136    0.784027   -1.404029
     22          1           0       -1.369041   -1.777872   -0.110848
     23          6           0       -2.358475    0.724055    0.370799
     24          8           0       -3.190032    1.543007    0.935848
     25          1           0       -3.552541   -1.048884    0.102725
     26          1           0       -4.112883    1.290837    0.840639
     27         29           0        0.039447   -0.338000   -0.067540
     28         17           0        0.084620   -1.183133    1.829284
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9645177      0.3439080      0.3267892
 Leave Link  202 at Mon Jul 26 23:47:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1646.3847252528 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2071
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.30D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     124
 GePol: Fraction of low-weight points (<1% of avg)   =       5.99%
 GePol: Cavity surface area                          =    277.746 Ang**2
 GePol: Cavity volume                                =    292.841 Ang**3
 Leave Link  301 at Mon Jul 26 23:47:44 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.03D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.27D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Mon Jul 26 23:47:44 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Jul 26 23:47:44 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998900   -0.045443    0.011033   -0.003350 Ang=  -5.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7545 S= 0.5022
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.95392707904    
 Leave Link  401 at Mon Jul 26 23:47:47 2021, MaxMem=  4294967296 cpu:        38.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12867123.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2034.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.43D-15 for   1697   1238.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2034.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.53D-10 for   1722   1697.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    492.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.73D-15 for   1772    510.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    929.
 Iteration    2 A^-1*A deviation from orthogonality  is 8.37D-16 for   2043    603.
 E= -2747.25359938513    
 DIIS: error= 2.45D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.25359938513     IErMin= 1 ErrMin= 2.45D-02
 ErrMax= 2.45D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D+00 BMatP= 1.53D+00
 IDIUse=3 WtCom= 7.55D-01 WtEn= 2.45D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=2.43D-01 MaxDP=4.54D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.54D-01    CP:  2.15D+00
 E= -2745.14589000395     Delta-E=        2.107709381181 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.40D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.25359938513     IErMin= 1 ErrMin= 2.45D-02
 ErrMax= 5.40D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D+01 BMatP= 1.53D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.928D+00 0.723D-01
 Coeff:      0.928D+00 0.723D-01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=3.77D-01 MaxDP=7.17D+01 DE= 2.11D+00 OVMax= 3.56D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.57D-02    CP:  8.69D-01 -7.25D-02
 E= -2747.40973475005     Delta-E=       -2.263844746098 Rises=F Damp=F
 DIIS: error= 9.76D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.40973475005     IErMin= 3 ErrMin= 9.76D-03
 ErrMax= 9.76D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.74D-01 BMatP= 1.53D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.387D-01 0.992D-01 0.862D+00
 Coeff:      0.387D-01 0.992D-01 0.862D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.274 Goal=   None    Shift=    0.000
 RMSDP=1.79D-02 MaxDP=2.18D+00 DE=-2.26D+00 OVMax= 4.55D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.73D-03    CP:  9.19D-01  1.80D-02  7.75D-01
 E= -2747.44789373660     Delta-E=       -0.038158986546 Rises=F Damp=F
 DIIS: error= 1.97D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.44789373660     IErMin= 4 ErrMin= 1.97D-03
 ErrMax= 1.97D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-02 BMatP= 3.74D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.124D-01 0.100D-01 0.200D+00 0.802D+00
 Coeff:     -0.124D-01 0.100D-01 0.200D+00 0.802D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=4.92D-03 MaxDP=8.77D-01 DE=-3.82D-02 OVMax= 1.86D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.82D-03    CP:  8.91D-01  1.86D-02  7.62D-01  9.83D-01
 E= -2747.45036199736     Delta-E=       -0.002468260762 Rises=F Damp=F
 DIIS: error= 9.15D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.45036199736     IErMin= 5 ErrMin= 9.15D-04
 ErrMax= 9.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.11D-03 BMatP= 1.93D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.557D-02-0.361D-02 0.618D-01 0.339D+00 0.608D+00
 Coeff:     -0.557D-02-0.361D-02 0.618D-01 0.339D+00 0.608D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=1.11D-01 DE=-2.47D-03 OVMax= 8.42D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.18D-04    CP:  8.94D-01  1.43D-02  7.77D-01  9.72D-01  7.76D-01
 E= -2747.45143152220     Delta-E=       -0.001069524837 Rises=F Damp=F
 DIIS: error= 3.95D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.45143152220     IErMin= 6 ErrMin= 3.95D-04
 ErrMax= 3.95D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.02D-04 BMatP= 5.11D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.205D-02-0.253D-02 0.259D-01 0.288D-01 0.180D+00 0.770D+00
 Coeff:     -0.205D-02-0.253D-02 0.259D-01 0.288D-01 0.180D+00 0.770D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.18D-03 MaxDP=2.00D-01 DE=-1.07D-03 OVMax= 8.24D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.30D-04    CP:  8.89D-01  9.31D-03  7.96D-01  9.51D-01  7.23D-01
                    CP:  1.32D+00
 E= -2747.45170382600     Delta-E=       -0.000272303802 Rises=F Damp=F
 DIIS: error= 2.77D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.45170382600     IErMin= 7 ErrMin= 2.77D-04
 ErrMax= 2.77D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-04 BMatP= 9.02D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-03-0.194D-03 0.340D-02-0.909D-01-0.110D+00 0.300D+00
 Coeff-Com:  0.897D+00
 Coeff:      0.171D-03-0.194D-03 0.340D-02-0.909D-01-0.110D+00 0.300D+00
 Coeff:      0.897D+00
 Gap=     0.348 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.85D-04 MaxDP=2.03D-01 DE=-2.72D-04 OVMax= 9.32D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.90D-04    CP:  8.85D-01  6.12D-03  8.10D-01  9.34D-01  7.03D-01
                    CP:  1.65D+00  1.80D+00
 E= -2747.45189221618     Delta-E=       -0.000188390185 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.45189221618     IErMin= 8 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.17D-05 BMatP= 2.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.344D-03 0.162D-03-0.356D-02-0.256D-01-0.567D-01-0.833D-01
 Coeff-Com:  0.271D+00 0.898D+00
 Coeff:      0.344D-03 0.162D-03-0.356D-02-0.256D-01-0.567D-01-0.833D-01
 Coeff:      0.271D+00 0.898D+00
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.92D-04 MaxDP=8.88D-02 DE=-1.88D-04 OVMax= 7.95D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.03D-04    CP:  8.83D-01  6.02D-03  8.15D-01  9.35D-01  7.18D-01
                    CP:  1.83D+00  2.33D+00  1.54D+00
 E= -2747.45201030025     Delta-E=       -0.000118084065 Rises=F Damp=F
 DIIS: error= 1.82D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.45201030025     IErMin= 9 ErrMin= 1.82D-04
 ErrMax= 1.82D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.20D-05 BMatP= 7.17D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03 0.137D-03-0.910D-03 0.223D-01 0.222D-01-0.129D+00
 Coeff-Com: -0.285D+00 0.284D+00 0.109D+01
 Coeff:      0.122D-03 0.137D-03-0.910D-03 0.223D-01 0.222D-01-0.129D+00
 Coeff:     -0.285D+00 0.284D+00 0.109D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.50D-04 MaxDP=7.76D-02 DE=-1.18D-04 OVMax= 9.01D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.01D-05    CP:  8.82D-01  6.00D-03  8.22D-01  9.30D-01  7.21D-01
                    CP:  2.01D+00  2.87D+00  2.21D+00  1.92D+00
 E= -2747.45213620836     Delta-E=       -0.000125908113 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.45213620836     IErMin=10 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-05 BMatP= 5.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-03-0.230D-03 0.447D-02 0.157D-01 0.493D-01 0.123D+00
 Coeff-Com: -0.232D+00-0.900D+00-0.287D+00 0.223D+01
 Coeff:     -0.363D-03-0.230D-03 0.447D-02 0.157D-01 0.493D-01 0.123D+00
 Coeff:     -0.232D+00-0.900D+00-0.287D+00 0.223D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.76D-04 MaxDP=1.47D-01 DE=-1.26D-04 OVMax= 1.89D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.56D-04    CP:  8.80D-01  6.50D-03  8.37D-01  9.25D-01  7.40D-01
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2747.45234694013     Delta-E=       -0.000210731770 Rises=F Damp=F
 DIIS: error= 1.04D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.45234694013     IErMin=11 ErrMin= 1.04D-04
 ErrMax= 1.04D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-05 BMatP= 3.52D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-03-0.260D-03 0.170D-02-0.869D-02 0.106D-01 0.164D+00
 Coeff-Com:  0.171D+00-0.571D+00-0.996D+00 0.780D+00 0.145D+01
 Coeff:     -0.365D-03-0.260D-03 0.170D-02-0.869D-02 0.106D-01 0.164D+00
 Coeff:      0.171D+00-0.571D+00-0.996D+00 0.780D+00 0.145D+01
 Gap=     0.347 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.21D-04 MaxDP=1.28D-01 DE=-2.11D-04 OVMax= 1.82D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.22D-04    CP:  8.78D-01  7.85D-03  8.47D-01  9.24D-01  7.72D-01
                    CP:  2.49D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00
 E= -2747.45247535408     Delta-E=       -0.000128413949 Rises=F Damp=F
 DIIS: error= 6.72D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.45247535408     IErMin=12 ErrMin= 6.72D-05
 ErrMax= 6.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.09D-06 BMatP= 1.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-04-0.313D-04-0.180D-02-0.794D-02-0.153D-01 0.290D-02
 Coeff-Com:  0.218D+00 0.266D+00-0.254D+00-0.948D+00 0.593D+00 0.115D+01
 Coeff:     -0.612D-04-0.313D-04-0.180D-02-0.794D-02-0.153D-01 0.290D-02
 Coeff:      0.218D+00 0.266D+00-0.254D+00-0.948D+00 0.593D+00 0.115D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.30D-04 MaxDP=4.95D-02 DE=-1.28D-04 OVMax= 1.12D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.22D-05    CP:  8.77D-01  8.84D-03  8.53D-01  9.25D-01  7.89D-01
                    CP:  2.58D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.73D+00  1.64D+00
 E= -2747.45251566371     Delta-E=       -0.000040309628 Rises=F Damp=F
 DIIS: error= 4.56D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.45251566371     IErMin=13 ErrMin= 4.56D-05
 ErrMax= 4.56D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.43D-06 BMatP= 8.09D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.346D-04 0.210D-04-0.737D-03 0.447D-03-0.519D-02-0.334D-01
 Coeff-Com:  0.238D-01 0.210D+00 0.127D+00-0.449D+00-0.150D+00 0.335D+00
 Coeff-Com:  0.940D+00
 Coeff:      0.346D-04 0.210D-04-0.737D-03 0.447D-03-0.519D-02-0.334D-01
 Coeff:      0.238D-01 0.210D+00 0.127D+00-0.449D+00-0.150D+00 0.335D+00
 Coeff:      0.940D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.18D-04 MaxDP=1.70D-02 DE=-4.03D-05 OVMax= 3.80D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.94D-05    CP:  8.77D-01  9.18D-03  8.54D-01  9.27D-01  7.94D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.93D+00  1.83D+00  1.35D+00
 E= -2747.45252332157     Delta-E=       -0.000007657864 Rises=F Damp=F
 DIIS: error= 3.64D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.45252332157     IErMin=14 ErrMin= 3.64D-05
 ErrMax= 3.64D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-06 BMatP= 2.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.859D-05-0.603D-05 0.472D-03 0.236D-02 0.401D-02-0.367D-02
 Coeff-Com: -0.580D-01-0.238D-01 0.732D-01 0.169D+00-0.196D+00-0.250D+00
 Coeff-Com:  0.299D+00 0.983D+00
 Coeff:      0.859D-05-0.603D-05 0.472D-03 0.236D-02 0.401D-02-0.367D-02
 Coeff:     -0.580D-01-0.238D-01 0.732D-01 0.169D+00-0.196D+00-0.250D+00
 Coeff:      0.299D+00 0.983D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.16D-05 MaxDP=1.52D-02 DE=-7.66D-06 OVMax= 2.35D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.75D-05    CP:  8.77D-01  9.45D-03  8.55D-01  9.28D-01  7.99D-01
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.95D+00  1.49D+00  1.87D+00
 E= -2747.45252720743     Delta-E=       -0.000003885858 Rises=F Damp=F
 DIIS: error= 3.14D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.45252720743     IErMin=15 ErrMin= 3.14D-05
 ErrMax= 3.14D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.86D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.382D-05-0.128D-04 0.438D-03-0.728D-05 0.162D-02 0.744D-02
 Coeff-Com: -0.209D-01-0.450D-01-0.208D-01 0.145D+00-0.994D-02-0.140D+00
 Coeff-Com: -0.218D+00 0.252D+00 0.105D+01
 Coeff:     -0.382D-05-0.128D-04 0.438D-03-0.728D-05 0.162D-02 0.744D-02
 Coeff:     -0.209D-01-0.450D-01-0.208D-01 0.145D+00-0.994D-02-0.140D+00
 Coeff:     -0.218D+00 0.252D+00 0.105D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.58D-05 MaxDP=1.14D-02 DE=-3.89D-06 OVMax= 1.52D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  8.77D-01  9.63D-03  8.56D-01  9.28D-01  8.02D-01
                    CP:  2.65D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.06D+00  1.55D+00  2.39D+00  2.43D+00
 E= -2747.45252993918     Delta-E=       -0.000002731749 Rises=F Damp=F
 DIIS: error= 2.73D-05 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.45252993918     IErMin=16 ErrMin= 2.73D-05
 ErrMax= 2.73D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.66D-07 BMatP= 9.86D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.462D-05-0.537D-05-0.236D-03-0.271D-02-0.580D-02-0.380D-02
 Coeff-Com:  0.589D-01 0.825D-01-0.481D-01-0.249D+00 0.165D+00 0.312D+00
 Coeff-Com: -0.348D+00-0.114D+01-0.255D-02 0.218D+01
 Coeff:      0.462D-05-0.537D-05-0.236D-03-0.271D-02-0.580D-02-0.380D-02
 Coeff:      0.589D-01 0.825D-01-0.481D-01-0.249D+00 0.165D+00 0.312D+00
 Coeff:     -0.348D+00-0.114D+01-0.255D-02 0.218D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.47D-04 MaxDP=2.80D-02 DE=-2.73D-06 OVMax= 2.89D-03

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.52D-05    CP:  8.76D-01  9.97D-03  8.58D-01  9.26D-01  8.07D-01
                    CP:  2.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.31D+00  1.64D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.45253498875     Delta-E=       -0.000005049568 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.45253498875     IErMin=17 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-07 BMatP= 7.66D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.208D-05 0.318D-06-0.556D-03-0.298D-03-0.397D-02-0.151D-01
 Coeff-Com:  0.425D-01 0.122D+00 0.297D-01-0.307D+00 0.394D-01 0.304D+00
 Coeff-Com:  0.106D+00-0.776D+00-0.126D+01 0.975D+00 0.175D+01
 Coeff:      0.208D-05 0.318D-06-0.556D-03-0.298D-03-0.397D-02-0.151D-01
 Coeff:      0.425D-01 0.122D+00 0.297D-01-0.307D+00 0.394D-01 0.304D+00
 Coeff:      0.106D+00-0.776D+00-0.126D+01 0.975D+00 0.175D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.15D-04 MaxDP=4.08D-02 DE=-5.05D-06 OVMax= 4.18D-03

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.62D-05    CP:  8.76D-01  1.05D-02  8.60D-01  9.24D-01  8.14D-01
                    CP:  2.73D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.69D+00  1.77D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.83D+00
 E= -2747.45253881802     Delta-E=       -0.000003829273 Rises=F Damp=F
 DIIS: error= 5.76D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.45253881802     IErMin=18 ErrMin= 5.76D-06
 ErrMax= 5.76D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.96D-08 BMatP= 3.79D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.167D-05 0.477D-06-0.271D-04 0.612D-03 0.548D-03-0.215D-02
 Coeff-Com: -0.819D-02 0.525D-02 0.147D-01 0.180D-02-0.326D-01-0.148D-01
 Coeff-Com:  0.119D+00 0.194D+00-0.197D+00-0.499D+00 0.291D+00 0.113D+01
 Coeff:     -0.167D-05 0.477D-06-0.271D-04 0.612D-03 0.548D-03-0.215D-02
 Coeff:     -0.819D-02 0.525D-02 0.147D-01 0.180D-02-0.326D-01-0.148D-01
 Coeff:      0.119D+00 0.194D+00-0.197D+00-0.499D+00 0.291D+00 0.113D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.56D-05 MaxDP=1.35D-02 DE=-3.83D-06 OVMax= 1.27D-03

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.80D-05    CP:  8.76D-01  1.07D-02  8.61D-01  9.23D-01  8.16D-01
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.81D+00  1.80D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.30D+00
 E= -2747.45253915145     Delta-E=       -0.000000333431 Rises=F Damp=F
 DIIS: error= 1.98D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.45253915145     IErMin=19 ErrMin= 1.98D-06
 ErrMax= 1.98D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-08 BMatP= 5.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.270D-05-0.225D-05 0.135D-03 0.117D-03 0.689D-03 0.247D-02
 Coeff-Com: -0.832D-02-0.210D-01-0.503D-02 0.546D-01-0.905D-02-0.523D-01
 Coeff-Com: -0.105D-01 0.162D+00 0.194D+00-0.252D+00-0.239D+00 0.163D+00
 Coeff-Com:  0.102D+01
 Coeff:     -0.270D-05-0.225D-05 0.135D-03 0.117D-03 0.689D-03 0.247D-02
 Coeff:     -0.832D-02-0.210D-01-0.503D-02 0.546D-01-0.905D-02-0.523D-01
 Coeff:     -0.105D-01 0.162D+00 0.194D+00-0.252D+00-0.239D+00 0.163D+00
 Coeff:      0.102D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.14D-06 MaxDP=1.61D-03 DE=-3.33D-07 OVMax= 2.45D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.63D-06    CP:  8.76D-01  1.07D-02  8.61D-01  9.22D-01  8.16D-01
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.83D+00  1.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.35D+00  1.21D+00
 E= -2747.45253917337     Delta-E=       -0.000000021917 Rises=F Damp=F
 DIIS: error= 1.18D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253917337     IErMin=20 ErrMin= 1.18D-06
 ErrMax= 1.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.10D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.874D-06-0.273D-06 0.246D-04-0.117D-03-0.771D-04 0.768D-03
 Coeff-Com:  0.191D-02-0.271D-02-0.390D-02 0.294D-02 0.729D-02 0.361D-03
 Coeff-Com: -0.325D-01-0.383D-01 0.586D-01 0.101D+00-0.718D-01-0.240D+00
 Coeff-Com:  0.700D-01 0.115D+01
 Coeff:     -0.874D-06-0.273D-06 0.246D-04-0.117D-03-0.771D-04 0.768D-03
 Coeff:      0.191D-02-0.271D-02-0.390D-02 0.294D-02 0.729D-02 0.361D-03
 Coeff:     -0.325D-01-0.383D-01 0.586D-01 0.101D+00-0.718D-01-0.240D+00
 Coeff:      0.700D-01 0.115D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=3.74D-04 DE=-2.19D-08 OVMax= 6.78D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.45253917958     Delta-E=       -0.000000006208 Rises=F Damp=F
 DIIS: error= 9.46D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253917958     IErMin=20 ErrMin= 9.46D-07
 ErrMax= 9.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-09 BMatP= 3.10D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.698D-06-0.491D-04-0.229D-04-0.138D-03-0.515D-03 0.181D-02
 Coeff-Com:  0.546D-02 0.101D-02-0.139D-01 0.160D-02 0.135D-01 0.818D-02
 Coeff-Com: -0.323D-01-0.493D-01 0.404D-01 0.587D-01-0.224D-02-0.229D+00
 Coeff-Com: -0.115D+00 0.131D+01
 Coeff:      0.698D-06-0.491D-04-0.229D-04-0.138D-03-0.515D-03 0.181D-02
 Coeff:      0.546D-02 0.101D-02-0.139D-01 0.160D-02 0.135D-01 0.818D-02
 Coeff:     -0.323D-01-0.493D-01 0.404D-01 0.587D-01-0.224D-02-0.229D+00
 Coeff:     -0.115D+00 0.131D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.55D-04 DE=-6.21D-09 OVMax= 4.18D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.00D+00
 E= -2747.45253918325     Delta-E=       -0.000000003671 Rises=F Damp=F
 DIIS: error= 7.57D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253918325     IErMin=20 ErrMin= 7.57D-07
 ErrMax= 7.57D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.72D-10 BMatP= 1.51D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.574D-05 0.420D-04 0.597D-06-0.383D-03-0.916D-03 0.131D-02
 Coeff-Com:  0.166D-02-0.117D-02-0.318D-02 0.181D-03 0.126D-01 0.161D-01
 Coeff-Com: -0.246D-01-0.409D-01 0.300D-01 0.973D-01-0.408D-01-0.500D+00
 Coeff-Com: -0.741D-03 0.145D+01
 Coeff:     -0.574D-05 0.420D-04 0.597D-06-0.383D-03-0.916D-03 0.131D-02
 Coeff:      0.166D-02-0.117D-02-0.318D-02 0.181D-03 0.126D-01 0.161D-01
 Coeff:     -0.246D-01-0.409D-01 0.300D-01 0.973D-01-0.408D-01-0.500D+00
 Coeff:     -0.741D-03 0.145D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.49D-07 MaxDP=1.51D-04 DE=-3.67D-09 OVMax= 5.12D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  8.19D-07    CP:  1.00D+00  1.27D+00
 E= -2747.45253918659     Delta-E=       -0.000000003341 Rises=F Damp=F
 DIIS: error= 5.56D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253918659     IErMin=20 ErrMin= 5.56D-07
 ErrMax= 5.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.60D-10 BMatP= 9.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04-0.929D-04-0.439D-03-0.197D-03 0.109D-02 0.111D-02
 Coeff-Com: -0.677D-03-0.141D-02-0.921D-03 0.124D-02 0.100D-01-0.238D-02
 Coeff-Com: -0.205D-01 0.464D-02 0.392D-01 0.733D-01-0.156D+00-0.824D+00
 Coeff-Com:  0.502D+00 0.137D+01
 Coeff:     -0.111D-04-0.929D-04-0.439D-03-0.197D-03 0.109D-02 0.111D-02
 Coeff:     -0.677D-03-0.141D-02-0.921D-03 0.124D-02 0.100D-01-0.238D-02
 Coeff:     -0.205D-01 0.464D-02 0.392D-01 0.733D-01-0.156D+00-0.824D+00
 Coeff:      0.502D+00 0.137D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.06D-06 MaxDP=1.47D-04 DE=-3.34D-09 OVMax= 6.07D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.93D-07    CP:  1.00D+00  1.62D+00  1.45D+00
 E= -2747.45253918923     Delta-E=       -0.000000002638 Rises=F Damp=F
 DIIS: error= 2.83D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253918923     IErMin=20 ErrMin= 2.83D-07
 ErrMax= 2.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.00D-10 BMatP= 5.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.254D-04 0.113D-03 0.401D-03-0.243D-03-0.723D-03-0.231D-04
 Coeff-Com:  0.149D-02 0.210D-03-0.551D-02-0.612D-02 0.101D-01 0.155D-01
 Coeff-Com: -0.115D-01-0.394D-01 0.336D-01 0.235D+00-0.150D+00-0.799D+00
 Coeff-Com:  0.292D+00 0.142D+01
 Coeff:      0.254D-04 0.113D-03 0.401D-03-0.243D-03-0.723D-03-0.231D-04
 Coeff:      0.149D-02 0.210D-03-0.551D-02-0.612D-02 0.101D-01 0.155D-01
 Coeff:     -0.115D-01-0.394D-01 0.336D-01 0.235D+00-0.150D+00-0.799D+00
 Coeff:      0.292D+00 0.142D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.15D-07 MaxDP=8.27D-05 DE=-2.64D-09 OVMax= 5.15D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.92D-07    CP:  1.00D+00  2.01D+00  1.44D+00  1.68D+00
 E= -2747.45253919024     Delta-E=       -0.000000001013 Rises=F Damp=F
 DIIS: error= 1.04D-07 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253919024     IErMin=20 ErrMin= 1.04D-07
 ErrMax= 1.04D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.33D-11 BMatP= 2.00D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.922D-04 0.280D-03-0.347D-04-0.455D-03-0.465D-03 0.835D-03
 Coeff-Com:  0.740D-03-0.179D-02-0.454D-02 0.312D-02 0.965D-02-0.499D-02
 Coeff-Com: -0.208D-01 0.671D-02 0.118D+00 0.444D-01-0.360D+00-0.121D+00
 Coeff-Com:  0.510D+00 0.820D+00
 Coeff:      0.922D-04 0.280D-03-0.347D-04-0.455D-03-0.465D-03 0.835D-03
 Coeff:      0.740D-03-0.179D-02-0.454D-02 0.312D-02 0.965D-02-0.499D-02
 Coeff:     -0.208D-01 0.671D-02 0.118D+00 0.444D-01-0.360D+00-0.121D+00
 Coeff:      0.510D+00 0.820D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=4.74D-05 DE=-1.01D-09 OVMax= 1.27D-05

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.20D-07    CP:  1.00D+00  2.09D+00  1.52D+00  1.60D+00  1.28D+00
 E= -2747.45253919026     Delta-E=       -0.000000000018 Rises=F Damp=F
 DIIS: error= 6.92D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253919026     IErMin=20 ErrMin= 6.92D-08
 ErrMax= 6.92D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-11 BMatP= 4.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03-0.132D-03 0.132D-03 0.346D-03-0.282D-03-0.172D-03
 Coeff-Com:  0.948D-03 0.115D-02-0.111D-02-0.225D-02 0.917D-03 0.370D-02
 Coeff-Com: -0.103D-01-0.252D-01 0.731D-01 0.933D-01-0.115D+00-0.238D+00
 Coeff-Com:  0.139D+00 0.108D+01
 Coeff:     -0.158D-03-0.132D-03 0.132D-03 0.346D-03-0.282D-03-0.172D-03
 Coeff:      0.948D-03 0.115D-02-0.111D-02-0.225D-02 0.917D-03 0.370D-02
 Coeff:     -0.103D-01-0.252D-01 0.731D-01 0.933D-01-0.115D+00-0.238D+00
 Coeff:      0.139D+00 0.108D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.90D-07 MaxDP=3.93D-05 DE=-1.82D-11 OVMax= 4.54D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.70D-08    CP:  1.00D+00  2.10D+00  1.61D+00  1.50D+00  1.44D+00
                    CP:  1.46D+00
 E= -2747.45253919027     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 4.39D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253919027     IErMin=20 ErrMin= 4.39D-08
 ErrMax= 4.39D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-12 BMatP= 1.18D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-04 0.524D-05-0.268D-04-0.557D-04 0.648D-04 0.307D-03
 Coeff-Com:  0.330D-03-0.157D-02-0.124D-02 0.244D-02 0.489D-02-0.744D-02
 Coeff-Com: -0.326D-01 0.262D-01 0.952D-01-0.189D-01-0.165D+00-0.130D+00
 Coeff-Com:  0.214D+00 0.101D+01
 Coeff:      0.125D-04 0.524D-05-0.268D-04-0.557D-04 0.648D-04 0.307D-03
 Coeff:      0.330D-03-0.157D-02-0.124D-02 0.244D-02 0.489D-02-0.744D-02
 Coeff:     -0.326D-01 0.262D-01 0.952D-01-0.189D-01-0.165D+00-0.130D+00
 Coeff:      0.214D+00 0.101D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.61D-08 MaxDP=8.52D-06 DE=-1.36D-11 OVMax= 1.23D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  2.12D+00  1.58D+00  1.53D+00  1.43D+00
                    CP:  1.63D+00  1.30D+00
 E= -2747.45253919024     Delta-E=        0.000000000027 Rises=F Damp=F
 DIIS: error= 2.08D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.45253919027     IErMin=20 ErrMin= 2.08D-08
 ErrMax= 2.08D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-12 BMatP= 3.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-04 0.788D-04-0.436D-04-0.191D-03-0.280D-03 0.477D-03
 Coeff-Com:  0.558D-03-0.671D-03-0.162D-03 0.122D-02 0.260D-02-0.718D-02
 Coeff-Com: -0.246D-01 0.169D-01 0.431D-01 0.605D-02-0.126D+00-0.285D+00
 Coeff-Com:  0.380D+00 0.994D+00
 Coeff:      0.182D-04 0.788D-04-0.436D-04-0.191D-03-0.280D-03 0.477D-03
 Coeff:      0.558D-03-0.671D-03-0.162D-03 0.122D-02 0.260D-02-0.718D-02
 Coeff:     -0.246D-01 0.169D-01 0.431D-01 0.605D-02-0.126D+00-0.285D+00
 Coeff:      0.380D+00 0.994D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.31D-08 MaxDP=1.18D-05 DE= 2.73D-11 OVMax= 9.60D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.31D-08    CP:  1.00D+00  2.11D+00  1.57D+00  1.57D+00  1.41D+00
                    CP:  1.66D+00  1.50D+00  1.95D+00
 E= -2747.45253919030     Delta-E=       -0.000000000054 Rises=F Damp=F
 DIIS: error= 7.59D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253919030     IErMin=20 ErrMin= 7.59D-09
 ErrMax= 7.59D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.48D-13 BMatP= 1.20D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.853D-05-0.103D-04 0.120D-05 0.101D-03 0.105D-03 0.148D-03
 Coeff-Com: -0.206D-03-0.348D-03-0.202D-03 0.167D-02 0.375D-02-0.822D-02
 Coeff-Com: -0.107D-01 0.854D-02 0.236D-01 0.520D-02-0.632D-01-0.139D+00
 Coeff-Com:  0.126D+00 0.105D+01
 Coeff:     -0.853D-05-0.103D-04 0.120D-05 0.101D-03 0.105D-03 0.148D-03
 Coeff:     -0.206D-03-0.348D-03-0.202D-03 0.167D-02 0.375D-02-0.822D-02
 Coeff:     -0.107D-01 0.854D-02 0.236D-01 0.520D-02-0.632D-01-0.139D+00
 Coeff:      0.126D+00 0.105D+01
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.54D-08 MaxDP=2.80D-06 DE=-5.37D-11 OVMax= 2.83D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  9.06D-09    CP:  1.00D+00  2.12D+00  1.58D+00  1.55D+00  1.41D+00
                    CP:  1.66D+00  1.50D+00  1.92D+00  9.35D-01
 E= -2747.45253919032     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 3.25D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.45253919032     IErMin=20 ErrMin= 3.25D-09
 ErrMax= 3.25D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.18D-14 BMatP= 1.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.168D-05 0.194D-04-0.125D-04-0.157D-03-0.105D-04 0.323D-03
 Coeff-Com: -0.611D-04-0.724D-03 0.543D-04 0.414D-02 0.112D-03-0.110D-01
 Coeff-Com: -0.431D-03 0.145D-01 0.141D-01-0.526D-02-0.707D-01-0.519D-01
 Coeff-Com:  0.221D+00 0.886D+00
 Coeff:      0.168D-05 0.194D-04-0.125D-04-0.157D-03-0.105D-04 0.323D-03
 Coeff:     -0.611D-04-0.724D-03 0.543D-04 0.414D-02 0.112D-03-0.110D-01
 Coeff:     -0.431D-03 0.145D-01 0.141D-01-0.526D-02-0.707D-01-0.519D-01
 Coeff:      0.221D+00 0.886D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.13D-08 MaxDP=1.35D-06 DE=-2.09D-11 OVMax= 1.69D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  4.24D-09    CP:  1.00D+00  2.12D+00  1.58D+00  1.56D+00  1.40D+00
                    CP:  1.63D+00  1.48D+00  1.85D+00  8.82D-01  1.25D+00
 E= -2747.45253919030     Delta-E=        0.000000000016 Rises=F Damp=F
 DIIS: error= 2.44D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.45253919032     IErMin=20 ErrMin= 2.44D-09
 ErrMax= 2.44D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-14 BMatP= 4.18D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.556D-05-0.175D-04-0.448D-04-0.619D-04 0.891D-04 0.111D-03
 Coeff-Com: -0.154D-04-0.455D-03-0.396D-03 0.217D-02 0.496D-03-0.210D-02
 Coeff-Com: -0.262D-02 0.178D-02 0.142D-01 0.192D-01-0.453D-01-0.243D+00
 Coeff-Com:  0.275D+00 0.981D+00
 Coeff:      0.556D-05-0.175D-04-0.448D-04-0.619D-04 0.891D-04 0.111D-03
 Coeff:     -0.154D-04-0.455D-03-0.396D-03 0.217D-02 0.496D-03-0.210D-02
 Coeff:     -0.262D-02 0.178D-02 0.142D-01 0.192D-01-0.453D-01-0.243D+00
 Coeff:      0.275D+00 0.981D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.25D-09 MaxDP=3.84D-07 DE= 1.64D-11 OVMax= 1.71D-07

 Error on total polarization charges =  0.01315
 SCF Done:  E(UBHandHLYP) =  -2747.45253919     A.U. after   31 cycles
            NFock= 31  Conv=0.33D-08     -V/T= 2.0027
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 2.739938454382D+03 PE=-9.799457473222D+03 EE= 2.665681754397D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Mon Jul 26 23:52:33 2021, MaxMem=  4294967296 cpu:      4557.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19150902D+03


 **** Warning!!: The largest beta MO coefficient is  0.18765623D+03

 Leave Link  801 at Mon Jul 26 23:52:33 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Mon Jul 26 23:52:34 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Jul 26 23:52:34 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     216
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Jul 26 23:57:05 2021, MaxMem=  4294967296 cpu:      4333.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.27D+02 2.03D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 7.14D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-01 8.43D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 4.26D-03 5.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.33D-05 6.30D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.94D-07 4.27D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.87D-09 3.89D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-11 4.16D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 2.22D-13 2.76D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.04D-15 2.53D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.82D-15 2.76D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      157.50 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:15:18 2021, MaxMem=  4294967296 cpu:     17459.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     216
 Leave Link  701 at Tue Jul 27 00:15:26 2021, MaxMem=  4294967296 cpu:       131.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:15:26 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:19:09 2021, MaxMem=  4294967296 cpu:      3558.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.76834575D-01-1.09183582D+00-3.22235415D+00
 Polarizability= 1.88280849D+02-1.51208069D+00 1.43554540D+02
                -2.35833128D+00 1.46652860D+00 1.40657030D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000652289    0.000146766   -0.000823516
      2        6          -0.007052143   -0.001300830    0.007493703
      3        1          -0.000599323    0.000318397   -0.001302454
      4        1          -0.001163275   -0.000773633    0.000040550
      5        1          -0.000437983    0.001709005   -0.000614646
      6        6          -0.012724470    0.007513601    0.016221036
      7        8          -0.029587812    0.047445254    0.019899921
      8        8           0.007124448    0.002099420   -0.009477698
      9        1          -0.000222337   -0.001015944    0.000508985
     10        7           0.023089077    0.005168223   -0.008631521
     11        1           0.001326251    0.004731654    0.000109239
     12        1          -0.006034955   -0.005313456    0.003707269
     13        1          -0.041864808   -0.001275041    0.012541182
     14        1           0.000570728   -0.000773053   -0.000915567
     15        1           0.002657050    0.003654697    0.006333956
     16        6          -0.002263756    0.002863955    0.003001387
     17        7          -0.002214699    0.004041105   -0.007745489
     18        1           0.000262747   -0.000630096    0.000079609
     19        8           0.051426993   -0.030393622   -0.029250593
     20        6           0.001570534   -0.006182758   -0.001583722
     21        1           0.000082788   -0.002076598    0.000055940
     22        1           0.002599043   -0.022889239   -0.007809004
     23        6          -0.000282421   -0.001350412    0.016030745
     24        8          -0.001024941   -0.001376372   -0.002603808
     25        1           0.003425977    0.002594813   -0.001891758
     26        1          -0.000743639    0.000144857   -0.000711847
     27       29           0.045819269    0.009902489    0.044078520
     28       17          -0.033086052   -0.016983181   -0.056740418
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056740418 RMS     0.015878781
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 00:19:09 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.067280611 RMS     0.007198680
 Search for a local minimum.
 Step number  18 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .71987D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.12D-01 DEPred=-1.05D-01 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 1.61D+00 DXNew= 1.9140D+00 4.8422D+00
 Trust test= 1.07D+00 RLast= 1.61D+00 DXMaxT set to 1.91D+00
 ITU=  1  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00070   0.00007   0.00080   0.00135   0.00226
     Eigenvalues ---    0.00258   0.00351   0.00401   0.00433   0.00602
     Eigenvalues ---    0.00859   0.01194   0.01282   0.01817   0.02046
     Eigenvalues ---    0.02479   0.02874   0.03150   0.03262   0.03497
     Eigenvalues ---    0.03851   0.04206   0.04604   0.04699   0.04902
     Eigenvalues ---    0.04962   0.04967   0.05088   0.05207   0.05423
     Eigenvalues ---    0.05808   0.06154   0.06606   0.06767   0.07536
     Eigenvalues ---    0.08890   0.09462   0.11398   0.12059   0.12503
     Eigenvalues ---    0.13059   0.13249   0.13681   0.14343   0.15568
     Eigenvalues ---    0.16079   0.16438   0.16532   0.16604   0.17522
     Eigenvalues ---    0.18560   0.20930   0.21558   0.23430   0.24584
     Eigenvalues ---    0.28122   0.28423   0.30976   0.32765   0.33092
     Eigenvalues ---    0.34830   0.35470   0.35847   0.35990   0.36154
     Eigenvalues ---    0.36417   0.36563   0.37068   0.37230   0.43588
     Eigenvalues ---    0.48365   0.48780   0.48806   0.51925   0.55234
     Eigenvalues ---    0.56181   0.69274   0.80320
 Eigenvalue     1 is  -7.01D-04 should be greater than     0.000000 Eigenvector:
                          D85       D36       D41       D84       D43
   1                    0.40697   0.35131   0.34104  -0.20669   0.20472
                          D44       D28       D29       D78       A41
   1                    0.18026  -0.17284  -0.16876   0.16345  -0.15765
 RFO step:  Lambda=-2.77343079D-02 EMin=-7.00990776D-04
 Quintic linear search produced a step of  1.24862.
 Iteration  1 RMS(Cart)=  0.22216610 RMS(Int)=  0.10896210
 Iteration  2 RMS(Cart)=  0.24000437 RMS(Int)=  0.04377295
 Iteration  3 RMS(Cart)=  0.11272687 RMS(Int)=  0.01898146
 Iteration  4 RMS(Cart)=  0.01046255 RMS(Int)=  0.01794705
 Iteration  5 RMS(Cart)=  0.00025240 RMS(Int)=  0.01794624
 Iteration  6 RMS(Cart)=  0.00001508 RMS(Int)=  0.01794624
 Iteration  7 RMS(Cart)=  0.00000108 RMS(Int)=  0.01794624
 Iteration  8 RMS(Cart)=  0.00000011 RMS(Int)=  0.01794624
 ITry= 1 IFail=0 DXMaxC= 1.89D+00 DCOld= 1.00D+10 DXMaxT= 1.91D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87968   0.00100  -0.00501   0.00609   0.00108   2.88076
    R2        2.04570   0.00028  -0.01341   0.01377   0.00036   2.04605
    R3        2.05406  -0.00046  -0.00465   0.00448  -0.00017   2.05389
    R4        2.05451  -0.00056  -0.02536   0.02159  -0.00377   2.05073
    R5        2.93402   0.00014   0.00060  -0.02913  -0.02947   2.90454
    R6        2.76854   0.00275  -0.01184  -0.03030  -0.04779   2.72075
    R7        2.05370  -0.00130  -0.00883   0.00915   0.00032   2.05402
    R8        2.30553  -0.00364   0.00804  -0.00433   0.01622   2.32175
    R9        2.46165  -0.00075  -0.00985   0.00780  -0.00205   2.45960
   R10        4.81234   0.01414   0.26261  -0.06201   0.19036   5.00270
   R11        4.08447   0.04413   0.53470  -0.10373   0.43879   4.52326
   R12        3.63639   0.01225   0.18274  -0.14201   0.04283   3.67922
   R13        1.81159  -0.00012   0.00148  -0.00082   0.00065   1.81225
   R14        1.90160   0.00080  -0.01756   0.00722  -0.01034   1.89126
   R15        1.93071  -0.00507  -0.05116  -0.00683  -0.03353   1.89719
   R16        3.97076   0.01050   0.06251  -0.02140   0.02455   3.99531
   R17        3.22360   0.02550   0.42777   0.02523   0.46126   3.68485
   R18        2.04865   0.00011  -0.01144   0.01237   0.00092   2.04957
   R19        1.90350   0.00067  -0.01570   0.01477  -0.00093   1.90257
   R20        2.05337  -0.00044  -0.01816   0.01557  -0.00259   2.05078
   R21        2.88973   0.00069   0.00437   0.00126   0.00563   2.89536
   R22        2.04763   0.00012  -0.00711   0.00373  -0.00337   2.04425
   R23        2.77053   0.00207   0.02822  -0.00442   0.04911   2.81964
   R24        1.90409   0.00425  -0.02969   0.00992  -0.00126   1.90283
   R25        2.31627   0.00077   0.00813  -0.01209  -0.01049   2.30579
   R26        3.47800   0.02295   0.15204  -0.03923   0.08961   3.56760
   R27        2.87132  -0.00081   0.04501  -0.03104   0.02699   2.89831
   R28        2.05811  -0.00071  -0.01710  -0.00023  -0.01732   2.04078
   R29        3.80720   0.01866   0.30117   0.29900   0.58651   4.39370
   R30        2.45042   0.00018  -0.00906   0.01058   0.00151   2.45193
   R31        1.81680  -0.00048  -0.00153   0.00338   0.00184   1.81864
   R32        3.92510   0.06728   0.31118   0.01369   0.32487   4.24997
    A1        1.89701  -0.00083  -0.01249   0.00379  -0.00883   1.88818
    A2        1.96579   0.00032  -0.00853   0.00623  -0.00248   1.96331
    A3        1.92861   0.00180   0.03600  -0.02047   0.01549   1.94410
    A4        1.87628  -0.00080  -0.00974  -0.00306  -0.01307   1.86321
    A5        1.87960   0.00046  -0.00332   0.01304   0.00976   1.88935
    A6        1.91377  -0.00101  -0.00280   0.00146  -0.00143   1.91233
    A7        1.96276   0.00033  -0.00501   0.01570   0.01634   1.97911
    A8        1.87028   0.00239   0.02375   0.02670   0.05433   1.92461
    A9        1.93906  -0.00233  -0.02142  -0.00808  -0.03073   1.90834
   A10        1.94730  -0.00119  -0.00389  -0.02735  -0.03637   1.91093
   A11        1.88832  -0.00007  -0.00292  -0.01815  -0.02428   1.86405
   A12        1.85354   0.00085   0.01026   0.01081   0.01943   1.87297
   A13        2.13010   0.00177   0.01074  -0.01823  -0.01280   2.11730
   A14        2.05760   0.00082  -0.05792   0.06944   0.01976   2.07736
   A15        1.31800   0.00234   0.02578   0.02361   0.04199   1.35999
   A16        2.09090  -0.00274   0.04469  -0.05085  -0.00989   2.08101
   A17        2.87200  -0.00330   0.04729  -0.09942  -0.05175   2.82025
   A18        2.73965   0.00195  -0.00078   0.08964   0.05926   2.79891
   A19        1.99666  -0.00166  -0.10384   0.06775  -0.03609   1.96058
   A20        2.00789   0.00004   0.05599   0.04633   0.08889   2.09678
   A21        2.10178   0.00708   0.06472  -0.05324  -0.05489   2.04689
   A22        1.62870   0.00349   0.10649   0.01811   0.12796   1.75665
   A23        2.02641  -0.00011   0.07547   0.05654   0.10024   2.12665
   A24        1.67007   0.00092  -0.04237   0.02703  -0.02783   1.64224
   A25        1.89316   0.00017   0.00308   0.00677   0.00988   1.90304
   A26        1.91371  -0.00082  -0.00910  -0.00023  -0.00949   1.90423
   A27        1.89796  -0.00094  -0.00191  -0.00529  -0.00753   1.89043
   A28        1.91707   0.00117   0.01926  -0.00798   0.01134   1.92841
   A29        1.89095   0.00014   0.00350   0.00250   0.00607   1.89703
   A30        1.94994   0.00026  -0.01424   0.00441  -0.00995   1.93999
   A31        1.95199  -0.00237   0.06109  -0.01932   0.06271   2.01470
   A32        1.82990   0.00113   0.02719   0.04408   0.07665   1.90655
   A33        1.91593   0.00233  -0.04607   0.05726  -0.02206   1.89388
   A34        2.07517   0.00001  -0.19084  -0.01380  -0.25665   1.81852
   A35        1.92774  -0.00088   0.00250  -0.00718   0.01228   1.94003
   A36        1.88438   0.00139  -0.04373   0.00827  -0.03200   1.85238
   A37        1.91591  -0.00045  -0.00054   0.01497   0.01235   1.92827
   A38        1.89698  -0.00072  -0.03148  -0.00929  -0.05851   1.83848
   A39        1.91416   0.00128   0.02735  -0.02253  -0.00227   1.91190
   A40        1.92442  -0.00064   0.04636   0.01616   0.06641   1.99083
   A41        1.44759  -0.00193  -0.54916  -0.30827  -0.83166   0.61593
   A42        2.09123   0.00359   0.02030  -0.04316  -0.05390   2.03734
   A43        2.07690  -0.00211  -0.00016   0.02405   0.02330   2.10020
   A44        2.10744  -0.00133  -0.02459   0.02051   0.02877   2.13621
   A45        1.98970  -0.00005  -0.05305   0.04984  -0.00321   1.98649
   A46        1.11917  -0.00355  -0.05939  -0.01206  -0.06882   1.05036
   A47        1.56306  -0.00527  -0.09646  -0.02948  -0.13173   1.43133
   A48        1.69286   0.00552   0.08418   0.00868   0.10047   1.79333
   A49        2.95421   0.00126  -0.18613  -0.02606  -0.18993   2.76428
   A50        1.77193   0.00190  -0.01673  -0.06619  -0.08417   1.68775
   A51        1.57190  -0.00621  -0.09828  -0.00449  -0.09598   1.47592
   A52        2.03853  -0.00820  -0.12838  -0.02432  -0.15888   1.87965
   A53        2.84991   0.00162   0.22374   0.02064   0.21556   3.06546
   A54        1.87664   0.00406   0.01700  -0.09622  -0.07380   1.80284
   A55        2.77311   0.00199   0.01279  -0.01834   0.00012   2.77322
   A56        1.84950   0.00462  -0.11720   0.00761  -0.10774   1.74176
   A57        1.72682  -0.00425  -0.03376   0.00036  -0.05011   1.67671
   A58        1.39374   0.00653  -0.09090   0.01134  -0.05945   1.33429
   A59        1.40810  -0.00314  -0.10386  -0.00832  -0.09369   1.31442
   A60        1.63090  -0.00670   0.10040   0.00586   0.08854   1.71944
   A61        1.63920   0.00435   0.04970   0.01408   0.07837   1.71756
   A62        1.31195  -0.00239  -0.03252   0.01221   0.01835   1.33030
   A63        3.07636  -0.00633  -0.23564  -0.01432  -0.24081   2.83555
   A64        3.25592   0.00025  -0.01227  -0.02080  -0.03126   3.22466
   A65        3.34302   0.00259   0.19979   0.05158   0.33875   3.68177
   A66        3.21384  -0.00156   0.05883   0.00490   0.02714   3.24098
    D1       -3.13823  -0.00120  -0.01834  -0.00195  -0.02077   3.12418
    D2       -0.99223  -0.00083  -0.01002  -0.00779  -0.01685  -1.00909
    D3        1.02541   0.00033   0.00490   0.01624   0.02090   1.04631
    D4        1.06777   0.00015   0.00780  -0.00451   0.00269   1.07046
    D5       -3.06942   0.00052   0.01613  -0.01035   0.00660  -3.06282
    D6       -1.05178   0.00169   0.03105   0.01368   0.04435  -1.00742
    D7       -1.07925  -0.00010  -0.00890   0.00428  -0.00521  -1.08446
    D8        1.06675   0.00027  -0.00058  -0.00156  -0.00130   1.06545
    D9        3.08439   0.00143   0.01434   0.02247   0.03646   3.12084
   D10        2.71895   0.00047  -0.13241   0.06214  -0.07357   2.64537
   D11       -0.31963   0.00217  -0.10235   0.06087  -0.04413  -0.36376
   D12        2.67789   0.00100  -0.05788   0.01876  -0.03497   2.64291
   D13        0.61679  -0.00199  -0.15675   0.03616  -0.12883   0.48796
   D14       -2.42179  -0.00029  -0.12670   0.03489  -0.09939  -2.52118
   D15        0.57573  -0.00146  -0.08222  -0.00722  -0.09023   0.48550
   D16       -1.41599  -0.00232  -0.16526   0.04944  -0.11868  -1.53468
   D17        1.82861  -0.00061  -0.13520   0.04817  -0.08924   1.73938
   D18       -1.45705  -0.00178  -0.09073   0.00606  -0.08008  -1.53714
   D19       -1.14208   0.00238   0.05883   0.03354   0.09764  -1.04444
   D20        2.57742  -0.00990  -0.23972  -0.07496  -0.31180   2.26562
   D21       -2.84996  -0.00032   0.05353  -0.01087   0.04037  -2.80960
   D22        1.01346   0.00365   0.06616   0.05395   0.13126   1.14472
   D23       -1.55022  -0.00862  -0.23239  -0.05454  -0.27818  -1.82840
   D24       -0.69442   0.00096   0.06085   0.00955   0.07399  -0.62043
   D25        3.06730   0.00345   0.06673   0.02399   0.09437  -3.12152
   D26        0.50362  -0.00883  -0.23182  -0.08451  -0.31507   0.18855
   D27        1.35942   0.00075   0.06142  -0.02042   0.03709   1.39652
   D28        0.34794   0.00109   0.07237  -0.17150  -0.08417   0.26377
   D29       -2.89858  -0.00044   0.03727  -0.16327  -0.11197  -3.01055
   D30       -0.13304   0.00059  -0.01387   0.03188   0.02130  -0.11174
   D31        3.10917   0.00199   0.01686   0.02886   0.05036  -3.12366
   D32       -2.72551  -0.00141  -0.08342  -0.00693  -0.09828  -2.82380
   D33       -0.40319   0.00073   0.04929   0.00001   0.05064  -0.35255
   D34       -0.15807  -0.00115   0.13552   0.04139   0.13878  -0.01929
   D35        2.91128   0.00041   0.07669   0.03649   0.11164   3.02292
   D36        0.00734  -0.00056  -0.20024   0.28397   0.05783   0.06517
   D37        1.24505  -0.00554   0.00903   0.02956   0.02858   1.27362
   D38        2.24179   0.00306   0.09539   0.05761   0.16567   2.40746
   D39        2.48691   0.00119   0.18162   0.09899   0.25381   2.74072
   D40       -0.72692   0.00275   0.12280   0.09409   0.22667  -0.50026
   D41        2.65233   0.00177  -0.15413   0.34157   0.17286   2.82518
   D42       -2.39315  -0.00320   0.05513   0.08716   0.14360  -2.24955
   D43       -0.83144   0.00214   0.20957   0.19976   0.40009  -0.43134
   D44        2.55273   0.00144   0.32728   0.20086   0.57008   3.12281
   D45        0.41508  -0.00081  -0.04459   0.00359  -0.03955   0.37554
   D46        0.57598  -0.00174  -0.03961  -0.01966  -0.05077   0.52521
   D47        0.90891   0.00062   0.04993   0.08994   0.14524   1.05415
   D48       -2.64910  -0.00146   0.02262   0.06502   0.03531  -2.61380
   D49       -1.30473  -0.00461  -0.03469   0.07859   0.03508  -1.26965
   D50       -1.60230  -0.00144  -0.11259  -0.04878  -0.14641  -1.74871
   D51       -1.44141  -0.00236  -0.10761  -0.07204  -0.15763  -1.59904
   D52       -1.10847   0.00000  -0.01807   0.03757   0.03838  -1.07010
   D53        1.61670  -0.00208  -0.04537   0.01265  -0.07155   1.54514
   D54        2.96107  -0.00523  -0.10268   0.02622  -0.07178   2.88929
   D55        1.07917   0.00098   0.06328   0.02984   0.09568   1.17484
   D56       -3.13206   0.00044  -0.00151   0.01944   0.01387  -3.11819
   D57       -1.03367   0.00024   0.02812   0.05279   0.08213  -0.95155
   D58       -0.99964   0.00055   0.05331   0.02654   0.08249  -0.91715
   D59        1.07233   0.00001  -0.01148   0.01615   0.00068   1.07301
   D60       -3.11248  -0.00018   0.01814   0.04950   0.06894  -3.04354
   D61       -3.09855  -0.00058   0.04510   0.02589   0.07376  -3.02479
   D62       -1.02659  -0.00112  -0.01969   0.01550  -0.00805  -1.03463
   D63        1.07180  -0.00132   0.00994   0.04885   0.06021   1.13200
   D64       -0.90750   0.00403   0.30028   0.15383   0.45699  -0.45051
   D65       -2.97177   0.00329   0.37261   0.15360   0.52242  -2.44936
   D66        1.20638   0.00374   0.31860   0.15319   0.47900   1.68538
   D67       -2.93102   0.00260   0.25793   0.07555   0.33455  -2.59647
   D68        1.28789   0.00186   0.33026   0.07531   0.39998   1.68787
   D69       -0.81714   0.00231   0.27624   0.07490   0.35656  -0.46058
   D70        2.40985  -0.00370  -0.35656  -0.13351  -0.46987   1.93999
   D71       -1.77397  -0.00465  -0.29181  -0.10157  -0.35926  -2.13324
   D72       -0.35511   0.00152   0.07034  -0.01817   0.09854  -0.25657
   D73        2.91775   0.00033   0.11589  -0.03182   0.11096   3.02871
   D74        3.00680  -0.00359  -0.23291  -0.09177  -0.30688   2.69992
   D75        2.56267  -0.00436  -0.30896  -0.16582  -0.45517   2.10749
   D76       -0.17874  -0.00310  -0.26657  -0.14276  -0.33109  -0.50983
   D77       -1.49386  -0.00052  -0.23893  -0.15595  -0.36360  -1.85746
   D78       -1.88157   0.00244   0.20946   0.22351   0.43063  -1.45094
   D79        1.12642   0.00359   0.16454   0.23756   0.41733   1.54375
   D80        0.20991   0.00177   0.16639   0.21438   0.39800   0.60790
   D81       -3.06530   0.00293   0.12147   0.22843   0.38470  -2.68059
   D82        2.30859   0.00251   0.20867   0.19076   0.39647   2.70506
   D83       -0.96661   0.00366   0.16374   0.20481   0.38318  -0.58344
   D84       -2.21474   0.00003   0.53612  -0.14079   0.37868  -1.83606
   D85        1.01543  -0.00193   0.26583   0.40621   0.68923   1.70466
   D86       -1.83196  -0.00132   0.26308   0.12041   0.36114  -1.47082
   D87       -2.04667   0.00042   0.20191   0.10536   0.29665  -1.75002
   D88        1.16315  -0.00119   0.25828   0.10504   0.32367   1.48682
   D89        2.78887   0.00495   0.28414   0.11864   0.38453  -3.10979
   D90        3.11114   0.00156  -0.00409   0.08409   0.08753  -3.08452
   D91        0.10208  -0.00001   0.03935   0.07523   0.10705   0.20913
         Item               Value     Threshold  Converged?
 Maximum Force            0.067281     0.000450     NO 
 RMS     Force            0.007199     0.000300     NO 
 Maximum Displacement     1.885782     0.001800     NO 
 RMS     Displacement     0.528734     0.001200     NO 
 Predicted change in Energy=-8.165513D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:19:09 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.840016    4.748603    1.110892
      2          6           0       -9.011030    4.169124   -0.029671
      3          1           0      -10.706829    4.115793    1.253998
      4          1           0      -10.212818    5.745194    0.889264
      5          1           0       -9.277231    4.769021    2.038533
      6          6           0       -7.755159    4.994568   -0.351940
      7          8           0       -6.750621    4.469912   -0.826427
      8          8           0       -7.705851    6.240773    0.020370
      9          1           0       -8.537338    6.543924    0.389707
     10          7           0       -8.630878    2.812942    0.268927
     11          1           0       -9.611886    4.144749   -0.935107
     12          1           0       -8.082727    2.612140    1.081845
     13          1           0       -8.806487    2.120032   -0.436018
     14          1           0       -5.196488    0.504865    1.364354
     15          1           0       -7.319934    0.928899    0.025577
     16          6           0       -4.821984    1.199663    0.620490
     17          7           0       -6.824445    0.971099   -0.849836
     18          1           0       -5.157001    2.201016    0.871034
     19          8           0       -5.336658    2.852784   -1.882348
     20          6           0       -5.346402    0.788141   -0.759056
     21          1           0       -3.740806    1.178438    0.649382
     22          1           0       -7.195083    0.273971   -1.474782
     23          6           0       -4.751654    1.789342   -1.757140
     24          8           0       -3.598832    1.605015   -2.323312
     25          1           0       -5.096450   -0.241783   -0.966521
     26          1           0       -3.245205    0.717801   -2.205064
     27         29           0       -7.014837    2.556394   -1.069934
     28         17           0       -8.266974    2.440332   -2.934507
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524433   0.000000
     3  H    1.082725   2.127531   0.000000
     4  H    1.086873   2.184658   1.741272   0.000000
     5  H    1.085202   2.169841   1.756688   1.774558   0.000000
     6  C    2.558711   1.537019   3.473275   2.853789   2.842875
     7  O    3.657217   2.415521   4.483877   4.068998   3.831608
     8  O    2.823202   2.449025   3.878563   2.699159   2.950978
     9  H    2.332436   2.457628   3.368904   1.922176   2.533052
    10  N    2.432633   1.439759   2.641469   3.389019   2.715792
    11  H    2.145413   1.086939   2.447840   2.500174   3.056836
    12  H    2.766475   2.126361   3.029277   3.793468   2.644661
    13  H    3.220326   2.098984   3.232726   4.108033   3.655427
    14  H    6.295706   5.469994   6.588994   7.269823   5.940540
    15  H    4.703069   3.655396   4.810028   5.684314   4.757052
    16  C    6.165721   5.175762   6.598223   7.056570   5.882210
    17  N    5.216096   3.959948   5.421081   6.107169   5.364983
    18  H    5.336512   4.420210   5.883334   6.174367   4.993396
    19  O    5.730083   4.320437   6.345912   6.310689   5.879914
    20  C    6.274913   5.039102   6.622676   7.139421   6.255025
    21  H    7.082332   6.097588   7.584134   7.924628   6.743444
    22  H    5.805490   4.534118   5.876921   6.680547   6.073237
    23  C    6.547844   5.175886   7.067067   7.244068   6.615623
    24  O    7.786417   6.413060   8.344147   8.438396   7.828208
    25  H    7.191732   5.971409   7.442817   8.091047   7.184528
    26  H    8.410378   7.063194   8.898725   9.132205   8.414621
    27  Cu   4.188486   2.769085   4.632838   4.922802   4.435844
    28  Cl   4.916078   3.461273   5.128707   5.415684   5.583417
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.228617   0.000000
     8  O    1.301565   2.182998   0.000000
     9  H    1.887418   2.995474   0.959000   0.000000
    10  N    2.431429   2.735089   3.559140   3.734108   0.000000
    11  H    2.123608   2.881732   2.989853   2.943778   2.045918
    12  H    2.799822   2.977805   3.799440   4.018041   1.000813
    13  H    3.061914   3.146575   4.289545   4.508335   1.003947
    14  H    5.445172   4.789201   6.403424   6.970040   4.280446
    15  H    4.106288   3.686299   5.325877   5.757011   2.308119
    16  C    4.893919   4.062971   5.838632   6.512929   4.151378
    17  N    4.159619   3.499670   5.413280   5.960440   2.811977
    18  H    4.006248   3.250982   4.851794   5.524419   3.578380
    19  O    3.574708   2.393609   4.551030   5.388052   3.934648
    20  C    4.864348   3.941041   5.992137   6.680627   3.993038
    21  H    5.628546   4.697957   6.460997   7.201569   5.170025
    22  H    4.884516   4.268938   6.172446   6.677595   3.398294
    23  C    4.611844   3.470958   5.630458   6.445650   4.494561
    24  O    5.714056   4.514651   6.621986   7.492806   5.787943
    25  H    5.904728   4.995596   7.057369   7.728188   4.832169
    26  H    6.485714   5.316664   7.439969   8.287534   6.286153
    27  Cu   2.647316   1.946960   3.903960   4.510981   2.114226
    28  Cl   3.668205   3.295834   4.846597   5.288001   3.245497
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.958937   0.000000
    13  H    2.235450   1.752115   0.000000
    14  H    6.167010   3.584801   4.345365   0.000000
    15  H    4.064191   2.128580   1.960028   2.545811   0.000000
    16  C    5.834087   3.583348   4.223689   1.084588   2.582051
    17  N    4.224825   2.829784   2.328042   2.787518   1.006795
    18  H    5.185194   2.961982   3.877330   1.766876   2.647896
    19  O    4.565524   4.047869   3.829949   4.009170   3.357811
    20  C    5.430669   3.768735   3.721623   2.147462   2.128448
    21  H    6.766032   4.592908   5.265531   1.756102   3.641642
    22  H    4.595118   3.576491   2.661502   3.479711   1.641827
    23  C    5.463106   4.453412   4.277428   3.404627   3.242607
    24  O    6.673393   5.719677   5.562984   4.166739   4.452080
    25  H    6.295380   4.610697   4.429896   2.449585   2.701598
    26  H    7.341075   6.147675   6.001969   4.073523   4.650133
    27  Cu   3.047246   2.402842   1.949941   3.666187   1.985440
    28  Cl   2.951512   4.024245   2.576065   5.626200   3.455924
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.494785   0.000000
    18  H    1.085227   2.693410   0.000000
    19  O    3.043336   2.611576   2.835171   0.000000
    20  C    1.532159   1.492089   2.165475   2.350453   0.000000
    21  H    1.081773   3.435037   1.760796   3.429262   2.171168
    22  H    3.298282   1.006935   3.656519   3.204704   2.047988
    23  C    2.450671   2.406073   2.690925   1.220170   1.533721
    24  O    3.213469   3.602439   3.603742   2.184357   2.483582
    25  H    2.161412   2.114395   3.057375   3.236168   1.079936
    26  H    3.271418   3.835592   3.913728   3.006073   2.551649
    27  Cu   3.083320   1.611786   2.710204   1.887895   2.450927
    28  Cl   5.103452   2.930084   4.920503   3.140686   3.999008
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.154776   0.000000
    23  C    2.680740   2.889017   0.000000
    24  O    3.006499   3.927430   1.297508   0.000000
    25  H    2.542821   2.220043   2.206679   2.737592   0.000000
    26  H    2.933542   4.041266   1.902163   0.962385   2.425263
    27  Cu   3.946403   2.325048   2.486487   3.761007   3.394216
    28  Cl   5.909555   2.823627   3.763969   4.781513   4.595534
                   26         27         28
    26  H    0.000000
    27  Cu   4.345006   0.000000
    28  Cl   5.358859   2.248988   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 1.25D+00
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.840136    0.503689   -0.940405
      2          6           0        2.551016   -0.075589   -0.369000
      3          1           0        4.110985   -0.073228   -1.815678
      4          1           0        4.672985    0.429251   -0.246060
      5          1           0        3.709703    1.537938   -1.242030
      6          6           0        2.068450    0.644365    0.900340
      7          8           0        0.876382    0.690411    1.194199
      8          8           0        2.921651    1.339882    1.594873
      9          1           0        3.819323    1.243574    1.271471
     10          7           0        1.508876   -0.048719   -1.362039
     11          1           0        2.712852   -1.115686   -0.097997
     12          1           0        1.217393    0.821573   -1.761107
     13          1           0        0.999952   -0.899928   -1.518087
     14          1           0       -2.115686    2.026879   -2.298340
     15          1           0       -0.693165   -0.070163   -2.053393
     16          6           0       -2.162256    1.884598   -1.224135
     17          7           0       -1.274759   -0.444935   -1.322003
     18          1           0       -1.219282    2.193800   -0.784918
     19          8           0       -1.464023    0.188651    1.204473
     20          6           0       -2.434009    0.406625   -0.925373
     21          1           0       -2.950184    2.513465   -0.831799
     22          1           0       -1.622337   -1.346954   -1.603904
     23          6           0       -2.519976    0.289249    0.601431
     24          8           0       -3.631731    0.453985    1.249804
     25          1           0       -3.321069    0.073298   -1.443330
     26          1           0       -4.411434    0.472187    0.685963
     27         29           0       -0.203728   -0.233753   -0.136191
     28         17           0        0.098875   -2.404273    0.369006
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8771114      0.3779534      0.3573812
 Leave Link  202 at Tue Jul 27 00:19:09 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1675.1512750041 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2034
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.63D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     125
 GePol: Fraction of low-weight points (<1% of avg)   =       6.15%
 GePol: Cavity surface area                          =    274.546 Ang**2
 GePol: Cavity volume                                =    292.197 Ang**3
 Leave Link  301 at Tue Jul 27 00:19:09 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.18D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  6.23D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:19:10 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:19:10 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.905139   -0.422767    0.043962    0.007726 Ang= -50.32 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2747.94259804237    
 Leave Link  401 at Tue Jul 27 00:19:13 2021, MaxMem=  4294967296 cpu:        44.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12411468.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2003.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.06D-15 for   1447    226.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for    575.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.00D-12 for   1796   1762.
 E= -2746.62570559067    
 DIIS: error= 8.03D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2746.62570559067     IErMin= 1 ErrMin= 8.03D-02
 ErrMax= 8.03D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D+00 BMatP= 9.90D+00
 IDIUse=3 WtCom= 1.97D-01 WtEn= 8.03D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.25D-02 MaxDP=8.11D+00              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.99D-02    CP:  1.69D+00
 E= -2744.53909930277     Delta-E=        2.086606287897 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.97D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2746.62570559067     IErMin= 2 ErrMin= 6.97D-02
 ErrMax= 6.97D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D+01 BMatP= 9.90D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.701D+00 0.299D+00
 Coeff:      0.701D+00 0.299D+00
 Gap=    -0.047 Goal=   None    Shift=    0.000
 Gap=     0.641 Goal=   None    Shift=    0.000
 RMSDP=9.55D-02 MaxDP=1.41D+01 DE= 2.09D+00 OVMax= 6.62D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.45D-02    CP:  1.99D+00  8.80D-01
 E= -2746.37852566951     Delta-E=       -1.839426366736 Rises=F Damp=F
 DIIS: error= 5.34D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -2746.62570559067     IErMin= 3 ErrMin= 5.34D-02
 ErrMax= 5.34D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.63D+00 BMatP= 9.90D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D+00 0.330D+00 0.542D+00
 Coeff:      0.128D+00 0.330D+00 0.542D+00
 Gap=     0.300 Goal=   None    Shift=    0.000
 Gap=     0.132 Goal=   None    Shift=    0.000
 RMSDP=5.25D-02 MaxDP=7.58D+00 DE=-1.84D+00 OVMax= 2.90D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.12D-02    CP:  1.17D+00  4.96D-01  1.90D-01
 E= -2747.39965130628     Delta-E=       -1.021125636769 Rises=F Damp=F
 DIIS: error= 4.26D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.39965130628     IErMin= 4 ErrMin= 4.26D-03
 ErrMax= 4.26D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.38D-02 BMatP= 9.63D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-02 0.378D-01 0.196D-01 0.941D+00
 Coeff:      0.158D-02 0.378D-01 0.196D-01 0.941D+00
 Gap=     0.307 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=4.20D-03 MaxDP=3.77D-01 DE=-1.02D+00 OVMax= 5.88D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.04D-03    CP:  1.15D+00  4.85D-01  1.75D-01  1.00D+00
 E= -2747.42513549673     Delta-E=       -0.025484190458 Rises=F Damp=F
 DIIS: error= 1.75D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.42513549673     IErMin= 5 ErrMin= 1.75D-03
 ErrMax= 1.75D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-02 BMatP= 9.38D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-02-0.432D-03-0.181D-02 0.381D+00 0.623D+00
 Coeff:     -0.148D-02-0.432D-03-0.181D-02 0.381D+00 0.623D+00
 Gap=     0.310 Goal=   None    Shift=    0.000
 Gap=     0.270 Goal=   None    Shift=    0.000
 RMSDP=1.90D-03 MaxDP=2.34D-01 DE=-2.55D-02 OVMax= 3.47D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.34D-03    CP:  1.14D+00  4.77D-01  1.65D-01  1.02D+00  7.40D-01
 E= -2747.43422261664     Delta-E=       -0.009087119901 Rises=F Damp=F
 DIIS: error= 1.20D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.43422261664     IErMin= 6 ErrMin= 1.20D-03
 ErrMax= 1.20D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.35D-03 BMatP= 3.97D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.367D-03-0.515D-02 0.167D-01-0.141D-02 0.149D+00 0.841D+00
 Coeff:     -0.367D-03-0.515D-02 0.167D-01-0.141D-02 0.149D+00 0.841D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=8.09D-04 MaxDP=5.42D-02 DE=-9.09D-03 OVMax= 2.44D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.11D-04    CP:  1.14D+00  4.76D-01  1.77D-01  1.01D+00  7.22D-01
                    CP:  1.22D+00
 E= -2747.43693479696     Delta-E=       -0.002712180324 Rises=F Damp=F
 DIIS: error= 6.29D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.43693479696     IErMin= 7 ErrMin= 6.29D-04
 ErrMax= 6.29D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-03 BMatP= 9.35D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.521D-04-0.255D-02 0.122D-01-0.806D-01-0.101D+00 0.163D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.521D-04-0.255D-02 0.122D-01-0.806D-01-0.101D+00 0.163D+00
 Coeff:      0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.21D-04 MaxDP=5.50D-02 DE=-2.71D-03 OVMax= 2.71D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.69D-04    CP:  1.14D+00  4.75D-01  1.84D-01  1.01D+00  6.88D-01
                    CP:  1.47D+00  1.47D+00
 E= -2747.43820080009     Delta-E=       -0.001266003133 Rises=F Damp=F
 DIIS: error= 4.97D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.43820080009     IErMin= 8 ErrMin= 4.97D-04
 ErrMax= 4.97D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.14D-04 BMatP= 2.11D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03 0.127D-03 0.131D-02-0.118D-01-0.482D-01-0.172D+00
 Coeff-Com:  0.366D+00 0.865D+00
 Coeff:      0.107D-03 0.127D-03 0.131D-02-0.118D-01-0.482D-01-0.172D+00
 Coeff:      0.366D+00 0.865D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=4.26D-04 MaxDP=5.95D-02 DE=-1.27D-03 OVMax= 1.81D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.06D-04    CP:  1.13D+00  4.73D-01  1.84D-01  1.01D+00  6.55D-01
                    CP:  1.51D+00  1.70D+00  1.52D+00
 E= -2747.43875122501     Delta-E=       -0.000550424921 Rises=F Damp=F
 DIIS: error= 4.32D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.43875122501     IErMin= 9 ErrMin= 4.32D-04
 ErrMax= 4.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-04 BMatP= 5.14D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-04 0.594D-03-0.186D-02 0.135D-01 0.592D-02-0.101D+00
 Coeff-Com: -0.504D-01 0.322D+00 0.811D+00
 Coeff:     -0.132D-04 0.594D-03-0.186D-02 0.135D-01 0.592D-02-0.101D+00
 Coeff:     -0.504D-01 0.322D+00 0.811D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.66D-04 MaxDP=4.00D-02 DE=-5.50D-04 OVMax= 1.30D-02

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.98D-05    CP:  1.13D+00  4.73D-01  1.84D-01  1.01D+00  6.35D-01
                    CP:  1.50D+00  1.79D+00  2.02D+00  1.70D+00
 E= -2747.43907767381     Delta-E=       -0.000326448793 Rises=F Damp=F
 DIIS: error= 3.66D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.43907767381     IErMin=10 ErrMin= 3.66D-04
 ErrMax= 3.66D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-04 BMatP= 2.31D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-03 0.180D-03-0.124D-02 0.855D-02 0.444D-01 0.160D+00
 Coeff-Com: -0.315D+00-0.795D+00 0.785D-02 0.189D+01
 Coeff:     -0.122D-03 0.180D-03-0.124D-02 0.855D-02 0.444D-01 0.160D+00
 Coeff:     -0.315D+00-0.795D+00 0.785D-02 0.189D+01
 Gap=     0.322 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.38D-04 MaxDP=9.17D-02 DE=-3.26D-04 OVMax= 3.15D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.78D-04    CP:  1.12D+00  4.74D-01  1.84D-01  1.02D+00  5.86D-01
                    CP:  1.45D+00  1.90D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.43965392490     Delta-E=       -0.000576251097 Rises=F Damp=F
 DIIS: error= 2.33D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.43965392490     IErMin=11 ErrMin= 2.33D-04
 ErrMax= 2.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.20D-05 BMatP= 1.44D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.598D-04-0.236D-03 0.248D-03-0.599D-02 0.684D-02 0.102D+00
 Coeff-Com: -0.150D-01-0.393D+00-0.617D+00 0.614D+00 0.131D+01
 Coeff:     -0.598D-04-0.236D-03 0.248D-03-0.599D-02 0.684D-02 0.102D+00
 Coeff:     -0.150D-01-0.393D+00-0.617D+00 0.614D+00 0.131D+01
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.20D-04 MaxDP=1.05D-01 DE=-5.76D-04 OVMax= 2.59D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.66D-04    CP:  1.12D+00  4.74D-01  1.82D-01  1.02D+00  5.41D-01
                    CP:  1.38D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.43992978641     Delta-E=       -0.000275861505 Rises=F Damp=F
 DIIS: error= 1.14D-04 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.43992978641     IErMin=12 ErrMin= 1.14D-04
 ErrMax= 1.14D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.31D-05 BMatP= 7.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.910D-05-0.142D-03 0.434D-03-0.321D-02-0.155D-01-0.341D-01
 Coeff-Com:  0.153D+00 0.223D+00-0.295D+00-0.630D+00 0.505D+00 0.110D+01
 Coeff:      0.910D-05-0.142D-03 0.434D-03-0.321D-02-0.155D-01-0.341D-01
 Coeff:      0.153D+00 0.223D+00-0.295D+00-0.630D+00 0.505D+00 0.110D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=3.52D-04 MaxDP=5.40D-02 DE=-2.76D-04 OVMax= 1.58D-02

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.13D-04    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.15D-01
                    CP:  1.34D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.83D+00
 E= -2747.44000545025     Delta-E=       -0.000075663844 Rises=F Damp=F
 DIIS: error= 4.31D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.44000545025     IErMin=13 ErrMin= 4.31D-05
 ErrMax= 4.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.97D-06 BMatP= 2.31D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.489D-05-0.952D-05 0.244D-04 0.148D-02-0.588D-02-0.356D-01
 Coeff-Com:  0.610D-01 0.169D+00 0.281D-01-0.371D+00-0.114D+00 0.382D+00
 Coeff-Com:  0.885D+00
 Coeff:     -0.489D-05-0.952D-05 0.244D-04 0.148D-02-0.588D-02-0.356D-01
 Coeff:      0.610D-01 0.169D+00 0.281D-01-0.371D+00-0.114D+00 0.382D+00
 Coeff:      0.885D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.36D-05 MaxDP=1.01D-02 DE=-7.57D-05 OVMax= 5.03D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.09D-01
                    CP:  1.33D+00  1.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.04D+00  1.29D+00
 E= -2747.44001443922     Delta-E=       -0.000008988965 Rises=F Damp=F
 DIIS: error= 1.90D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.44001443922     IErMin=14 ErrMin= 1.90D-05
 ErrMax= 1.90D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-06 BMatP= 4.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-05 0.172D-04-0.128D-03 0.115D-02 0.264D-02 0.163D-02
 Coeff-Com: -0.193D-01-0.194D-01 0.580D-01 0.598D-01-0.129D+00-0.164D+00
 Coeff-Com:  0.290D+00 0.918D+00
 Coeff:     -0.278D-05 0.172D-04-0.128D-03 0.115D-02 0.264D-02 0.163D-02
 Coeff:     -0.193D-01-0.194D-01 0.580D-01 0.598D-01-0.129D+00-0.164D+00
 Coeff:      0.290D+00 0.918D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.61D-05 MaxDP=4.72D-03 DE=-8.99D-06 OVMax= 2.14D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.04D-05    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.08D-01
                    CP:  1.33D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.12D+00  1.37D+00  1.38D+00
 E= -2747.44001593567     Delta-E=       -0.000001496457 Rises=F Damp=F
 DIIS: error= 8.42D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.44001593567     IErMin=15 ErrMin= 8.42D-06
 ErrMax= 8.42D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D-06 0.107D-04-0.546D-04-0.364D-04 0.173D-02 0.667D-02
 Coeff-Com: -0.160D-01-0.365D-01 0.913D-02 0.862D-01-0.220D-01-0.125D+00
 Coeff-Com: -0.407D-01 0.369D+00 0.768D+00
 Coeff:      0.967D-06 0.107D-04-0.546D-04-0.364D-04 0.173D-02 0.667D-02
 Coeff:     -0.160D-01-0.365D-01 0.913D-02 0.862D-01-0.220D-01-0.125D+00
 Coeff:     -0.407D-01 0.369D+00 0.768D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.60D-05 MaxDP=2.00D-03 DE=-1.50D-06 OVMax= 6.66D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.33D-06    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.07D-01
                    CP:  1.33D+00  1.99D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.38D+00  1.50D+00  1.48D+00
 E= -2747.44001622626     Delta-E=       -0.000000290591 Rises=F Damp=F
 DIIS: error= 6.18D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.44001622626     IErMin=16 ErrMin= 6.18D-06
 ErrMax= 6.18D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-07 BMatP= 3.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.965D-06 0.337D-05 0.126D-04-0.231D-03-0.904D-04 0.139D-02
 Coeff-Com: -0.712D-03-0.579D-02-0.904D-02 0.124D-01 0.191D-01 0.407D-02
 Coeff-Com: -0.732D-01-0.126D+00 0.190D+00 0.988D+00
 Coeff:      0.965D-06 0.337D-05 0.126D-04-0.231D-03-0.904D-04 0.139D-02
 Coeff:     -0.712D-03-0.579D-02-0.904D-02 0.124D-01 0.191D-01 0.407D-02
 Coeff:     -0.732D-01-0.126D+00 0.190D+00 0.988D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.97D-06 MaxDP=1.14D-03 DE=-2.91D-07 OVMax= 3.48D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.07D-01
                    CP:  1.33D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.37D+00  1.61D+00  1.80D+00
                    CP:  1.45D+00
 E= -2747.44001638233     Delta-E=       -0.000000156065 Rises=F Damp=F
 DIIS: error= 5.04D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.44001638233     IErMin=17 ErrMin= 5.04D-06
 ErrMax= 5.04D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-08 BMatP= 1.06D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.225D-06-0.559D-05 0.214D-04 0.308D-04-0.714D-03-0.274D-02
 Coeff-Com:  0.673D-02 0.156D-01-0.314D-02-0.356D-01 0.873D-02 0.521D-01
 Coeff-Com:  0.820D-02-0.178D+00-0.303D+00 0.129D+00 0.130D+01
 Coeff:     -0.225D-06-0.559D-05 0.214D-04 0.308D-04-0.714D-03-0.274D-02
 Coeff:      0.673D-02 0.156D-01-0.314D-02-0.356D-01 0.873D-02 0.521D-01
 Coeff:      0.820D-02-0.178D+00-0.303D+00 0.129D+00 0.130D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=4.38D-06 MaxDP=3.99D-04 DE=-1.56D-07 OVMax= 4.21D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.70D-06    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.07D-01
                    CP:  1.33D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.37D+00  1.70D+00  1.98D+00
                    CP:  1.76D+00  2.05D+00
 E= -2747.44001651327     Delta-E=       -0.000000130943 Rises=F Damp=F
 DIIS: error= 3.05D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.44001651327     IErMin=18 ErrMin= 3.05D-06
 ErrMax= 3.05D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-08 BMatP= 5.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-06-0.105D-05-0.511D-06 0.164D-03 0.396D-04-0.125D-02
 Coeff-Com:  0.118D-02 0.529D-02 0.528D-02-0.122D-01-0.105D-01 0.242D-02
 Coeff-Com:  0.508D-01 0.725D-01-0.138D+00-0.636D+00 0.557D-01 0.160D+01
 Coeff:     -0.166D-06-0.105D-05-0.511D-06 0.164D-03 0.396D-04-0.125D-02
 Coeff:      0.118D-02 0.529D-02 0.528D-02-0.122D-01-0.105D-01 0.242D-02
 Coeff:      0.508D-01 0.725D-01-0.138D+00-0.636D+00 0.557D-01 0.160D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.61D-06 MaxDP=8.75D-04 DE=-1.31D-07 OVMax= 4.72D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.07D-01
                    CP:  1.33D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00  1.38D+00  1.72D+00  2.07D+00
                    CP:  2.03D+00  3.00D+00  2.14D+00
 E= -2747.44001659369     Delta-E=       -0.000000080421 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.44001659369     IErMin=19 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.08D-09 BMatP= 2.26D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.793D-07-0.213D-06-0.723D-05 0.190D-04 0.222D-03 0.391D-03
 Coeff-Com: -0.177D-02-0.344D-02 0.182D-02 0.793D-02-0.462D-02-0.149D-01
 Coeff-Com:  0.841D-02 0.706D-01 0.691D-01-0.154D+00-0.419D+00 0.287D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.793D-07-0.213D-06-0.723D-05 0.190D-04 0.222D-03 0.391D-03
 Coeff:     -0.177D-02-0.344D-02 0.182D-02 0.793D-02-0.462D-02-0.149D-01
 Coeff:      0.841D-02 0.706D-01 0.691D-01-0.154D+00-0.419D+00 0.287D+00
 Coeff:      0.115D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.67D-06 MaxDP=6.58D-04 DE=-8.04D-08 OVMax= 2.12D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.31D-07    CP:  1.11D+00  4.75D-01  1.82D-01  1.02D+00  5.07D-01
                    CP:  1.33D+00  2.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  1.39D+00  1.71D+00  2.06D+00
                    CP:  2.13D+00  3.00D+00  2.71D+00  1.79D+00
 E= -2747.44001660680     Delta-E=       -0.000000013109 Rises=F Damp=F
 DIIS: error= 4.19D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44001660680     IErMin=20 ErrMin= 4.19D-07
 ErrMax= 4.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.12D-10 BMatP= 5.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-07 0.347D-06-0.107D-05-0.300D-04 0.857D-04 0.541D-03
 Coeff-Com: -0.996D-03-0.281D-02-0.763D-03 0.649D-02 0.913D-03-0.635D-02
 Coeff-Com: -0.101D-01 0.846D-02 0.562D-01 0.854D-01-0.155D+00-0.230D+00
 Coeff-Com:  0.348D+00 0.900D+00
 Coeff:     -0.386D-07 0.347D-06-0.107D-05-0.300D-04 0.857D-04 0.541D-03
 Coeff:     -0.996D-03-0.281D-02-0.763D-03 0.649D-02 0.913D-03-0.635D-02
 Coeff:     -0.101D-01 0.846D-02 0.562D-01 0.854D-01-0.155D+00-0.230D+00
 Coeff:      0.348D+00 0.900D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=9.89D-07 MaxDP=1.46D-04 DE=-1.31D-08 OVMax= 5.22D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.44001660797     Delta-E=       -0.000000001165 Rises=F Damp=F
 DIIS: error= 1.75D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44001660797     IErMin=20 ErrMin= 1.75D-07
 ErrMax= 1.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-10 BMatP= 9.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.913D-08 0.475D-06-0.843D-05-0.186D-04 0.764D-04 0.793D-04
 Coeff-Com: -0.912D-04-0.542D-03 0.256D-03 0.100D-02 0.107D-02-0.430D-02
 Coeff-Com: -0.108D-01 0.596D-03 0.454D-01 0.396D-01-0.970D-01-0.127D+00
 Coeff-Com:  0.198D+00 0.954D+00
 Coeff:      0.913D-08 0.475D-06-0.843D-05-0.186D-04 0.764D-04 0.793D-04
 Coeff:     -0.912D-04-0.542D-03 0.256D-03 0.100D-02 0.107D-02-0.430D-02
 Coeff:     -0.108D-01 0.596D-03 0.454D-01 0.396D-01-0.970D-01-0.127D+00
 Coeff:      0.198D+00 0.954D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=4.54D-05 DE=-1.17D-09 OVMax= 1.07D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.00D+00
 E= -2747.44001660820     Delta-E=       -0.000000000236 Rises=F Damp=F
 DIIS: error= 1.43D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44001660820     IErMin=20 ErrMin= 1.43D-07
 ErrMax= 1.43D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-11 BMatP= 1.83D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-07 0.421D-05-0.172D-04-0.864D-04 0.187D-03 0.475D-03
 Coeff-Com:  0.347D-04-0.116D-02 0.624D-04 0.135D-02 0.136D-02-0.302D-02
 Coeff-Com: -0.101D-01-0.894D-02 0.331D-01 0.280D-01-0.785D-01-0.156D+00
 Coeff-Com:  0.140D+00 0.105D+01
 Coeff:      0.173D-07 0.421D-05-0.172D-04-0.864D-04 0.187D-03 0.475D-03
 Coeff:      0.347D-04-0.116D-02 0.624D-04 0.135D-02 0.136D-02-0.302D-02
 Coeff:     -0.101D-01-0.894D-02 0.331D-01 0.280D-01-0.785D-01-0.156D+00
 Coeff:      0.140D+00 0.105D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=2.00D-05 DE=-2.36D-10 OVMax= 6.38D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.37D-07    CP:  1.00D+00  8.98D-01
 E= -2747.44001660830     Delta-E=       -0.000000000103 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44001660830     IErMin=20 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.80D-11 BMatP= 5.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-06-0.560D-06-0.385D-04 0.264D-04 0.115D-03 0.132D-03
 Coeff-Com: -0.305D-03-0.273D-03-0.151D-03 0.173D-02 0.353D-02-0.127D-02
 Coeff-Com: -0.172D-01-0.132D-01 0.379D-01 0.479D-01-0.878D-01-0.363D+00
 Coeff-Com:  0.831D-02 0.138D+01
 Coeff:      0.597D-06-0.560D-06-0.385D-04 0.264D-04 0.115D-03 0.132D-03
 Coeff:     -0.305D-03-0.273D-03-0.151D-03 0.173D-02 0.353D-02-0.127D-02
 Coeff:     -0.172D-01-0.132D-01 0.379D-01 0.479D-01-0.878D-01-0.363D+00
 Coeff:      0.831D-02 0.138D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.93D-07 MaxDP=3.58D-05 DE=-1.03D-10 OVMax= 7.28D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.46D-08    CP:  1.00D+00  6.96D-01  1.65D+00
 E= -2747.44001660833     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 8.29D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44001660833     IErMin=20 ErrMin= 8.29D-08
 ErrMax= 8.29D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-11 BMatP= 2.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.728D-05 0.308D-04-0.749D-04-0.156D-03 0.310D-04 0.409D-03
 Coeff-Com: -0.996D-04-0.501D-03-0.373D-03 0.140D-02 0.311D-02 0.112D-02
 Coeff-Com: -0.112D-01-0.616D-02 0.306D-01 0.488D-01-0.848D-01-0.442D+00
 Coeff-Com:  0.116D+00 0.134D+01
 Coeff:      0.728D-05 0.308D-04-0.749D-04-0.156D-03 0.310D-04 0.409D-03
 Coeff:     -0.996D-04-0.501D-03-0.373D-03 0.140D-02 0.311D-02 0.112D-02
 Coeff:     -0.112D-01-0.616D-02 0.306D-01 0.488D-01-0.848D-01-0.442D+00
 Coeff:      0.116D+00 0.134D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.08D-07 MaxDP=1.57D-05 DE=-2.46D-11 OVMax= 6.39D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.97D-08    CP:  1.00D+00  6.56D-01  1.88D+00  1.71D+00
 E= -2747.44001660831     Delta-E=        0.000000000018 Rises=F Damp=F
 DIIS: error= 4.88D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44001660833     IErMin=20 ErrMin= 4.88D-08
 ErrMax= 4.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-12 BMatP= 1.26D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.196D-04-0.299D-04-0.697D-04-0.440D-04 0.231D-03 0.890D-04
 Coeff-Com: -0.103D-04-0.104D-02-0.158D-02 0.138D-02 0.101D-01 0.444D-02
 Coeff-Com: -0.239D-01-0.162D-01 0.661D-01 0.175D+00-0.189D+00-0.742D+00
 Coeff-Com:  0.608D+00 0.111D+01
 Coeff:      0.196D-04-0.299D-04-0.697D-04-0.440D-04 0.231D-03 0.890D-04
 Coeff:     -0.103D-04-0.104D-02-0.158D-02 0.138D-02 0.101D-01 0.444D-02
 Coeff:     -0.239D-01-0.162D-01 0.661D-01 0.175D+00-0.189D+00-0.742D+00
 Coeff:      0.608D+00 0.111D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=7.41D-08 MaxDP=1.10D-05 DE= 1.82D-11 OVMax= 5.06D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.00D-08    CP:  1.00D+00  7.37D-01  1.89D+00  2.02D+00  1.77D+00
 E= -2747.44001660850     Delta-E=       -0.000000000194 Rises=F Damp=F
 DIIS: error= 1.73D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.44001660850     IErMin=20 ErrMin= 1.73D-08
 ErrMax= 1.73D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-12 BMatP= 5.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-05 0.262D-05-0.103D-04-0.195D-04 0.206D-04 0.762D-04
 Coeff-Com: -0.291D-04-0.415D-03-0.417D-03 0.158D-02 0.256D-02-0.349D-02
 Coeff-Com: -0.821D-02 0.176D-02 0.603D-01 0.821D-01-0.193D+00-0.267D+00
 Coeff-Com:  0.220D+00 0.110D+01
 Coeff:      0.195D-05 0.262D-05-0.103D-04-0.195D-04 0.206D-04 0.762D-04
 Coeff:     -0.291D-04-0.415D-03-0.417D-03 0.158D-02 0.256D-02-0.349D-02
 Coeff:     -0.821D-02 0.176D-02 0.603D-01 0.821D-01-0.193D+00-0.267D+00
 Coeff:      0.220D+00 0.110D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=5.20D-08 MaxDP=8.18D-06 DE=-1.94D-10 OVMax= 2.25D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.39D-08    CP:  1.00D+00  8.61D-01  1.76D+00  2.02D+00  2.10D+00
                    CP:  1.92D+00
 E= -2747.44001660833     Delta-E=        0.000000000170 Rises=F Damp=F
 DIIS: error= 8.47D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.44001660850     IErMin=20 ErrMin= 8.47D-09
 ErrMax= 8.47D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-13 BMatP= 1.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.946D-06-0.194D-05-0.905D-05 0.220D-05 0.153D-04 0.511D-04
 Coeff-Com: -0.316D-05-0.204D-03-0.312D-03 0.256D-03 0.110D-02-0.697D-03
 Coeff-Com: -0.585D-02-0.565D-02 0.421D-01 0.540D-01-0.140D+00-0.126D+00
 Coeff-Com:  0.195D+00 0.986D+00
 Coeff:     -0.946D-06-0.194D-05-0.905D-05 0.220D-05 0.153D-04 0.511D-04
 Coeff:     -0.316D-05-0.204D-03-0.312D-03 0.256D-03 0.110D-02-0.697D-03
 Coeff:     -0.585D-02-0.565D-02 0.421D-01 0.540D-01-0.140D+00-0.126D+00
 Coeff:      0.195D+00 0.986D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.70D-08 MaxDP=2.19D-06 DE= 1.70D-10 OVMax= 6.50D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.33D-09    CP:  1.00D+00  9.11D-01  1.71D+00  2.04D+00  2.22D+00
                    CP:  2.13D+00  1.24D+00
 E= -2747.44001660839     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 5.29D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.44001660850     IErMin=20 ErrMin= 5.29D-09
 ErrMax= 5.29D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-13 BMatP= 3.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-05-0.306D-05-0.376D-05-0.285D-04 0.722D-04 0.272D-03
 Coeff-Com:  0.786D-04-0.128D-02-0.124D-02 0.308D-02 0.353D-02-0.667D-02
 Coeff-Com: -0.319D-01 0.224D-02 0.117D+00-0.507D-03-0.146D+00-0.256D+00
 Coeff-Com:  0.234D+00 0.108D+01
 Coeff:      0.201D-05-0.306D-05-0.376D-05-0.285D-04 0.722D-04 0.272D-03
 Coeff:      0.786D-04-0.128D-02-0.124D-02 0.308D-02 0.353D-02-0.667D-02
 Coeff:     -0.319D-01 0.224D-02 0.117D+00-0.507D-03-0.146D+00-0.256D+00
 Coeff:      0.234D+00 0.108D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=6.17D-09 MaxDP=3.72D-07 DE=-5.73D-11 OVMax= 3.11D-07

 Error on total polarization charges =  0.01404
 SCF Done:  E(UBHandHLYP) =  -2747.44001661     A.U. after   28 cycles
            NFock= 28  Conv=0.62D-08     -V/T= 2.0026
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7537 S= 0.5019
 <L.S>= 0.000000000000E+00
 KE= 2.740275214306D+03 PE=-9.857250200193D+03 EE= 2.694383694275D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7537,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:23:44 2021, MaxMem=  4294967296 cpu:      4323.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.12141809D+03


 **** Warning!!: The largest beta MO coefficient is  0.12370169D+03

 Leave Link  801 at Tue Jul 27 00:23:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:23:45 2021, MaxMem=  4294967296 cpu:         7.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:23:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     232
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 00:28:29 2021, MaxMem=  4294967296 cpu:      4535.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 900000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.22D+02 1.91D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 1.01D+01 4.76D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 2.72D-01 8.49D-02.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 3.57D-03 6.26D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 4.39D-05 7.35D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 4.44D-07 3.58D-05.
     83 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 3.70D-09 3.11D-06.
     37 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 2.73D-11 2.83D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 1.87D-13 2.17D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 3.24D-15 3.12D-09.
      1 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 1.67D-15 2.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.26 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 00:47:35 2021, MaxMem=  4294967296 cpu:     18336.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     232
 Leave Link  701 at Tue Jul 27 00:47:44 2021, MaxMem=  4294967296 cpu:       130.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 00:47:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 00:51:38 2021, MaxMem=  4294967296 cpu:      3741.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-9.35521252D-01 3.19601722D+00-4.42210416D+00
 Polarizability= 1.79380366D+02 4.09824349D-01 1.41852948D+02
                -1.71678862D+00-1.01730049D+00 1.41534771D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.001382947    0.001272095   -0.001288723
      2        6          -0.005379457    0.005509905    0.007757262
      3        1          -0.000349457   -0.000195621   -0.000036317
      4        1          -0.000537641    0.000241706    0.000332320
      5        1           0.000370168    0.001057295    0.000442666
      6        6           0.007686257   -0.001865817    0.016502922
      7        8          -0.027010695    0.022382675    0.008471961
      8        8           0.000653822   -0.000127532   -0.010297653
      9        1           0.000567939    0.001964704    0.000788862
     10        7           0.010872140    0.004092653   -0.014592410
     11        1           0.001348305    0.000536878   -0.000562328
     12        1          -0.010950237   -0.001642604    0.008218735
     13        1          -0.025783842   -0.002477165    0.013689026
     14        1           0.000020588    0.000282688    0.000021072
     15        1           0.011192809   -0.032867288    0.010035477
     16        6          -0.004000508   -0.004936906    0.000380861
     17        7           0.044085882   -0.177257273    0.033198797
     18        1           0.002286165    0.000482060    0.001185355
     19        8           0.038482503   -0.015353327   -0.018855781
     20        6           0.006730808   -0.006087792    0.004517097
     21        1           0.001087517    0.000010609   -0.000636852
     22        1          -0.007896103    0.000967958   -0.002254066
     23        6           0.007610844   -0.001522182    0.008084070
     24        8          -0.002542687   -0.005021715   -0.000377846
     25        1           0.003041948   -0.000872459   -0.002447344
     26        1           0.000187521    0.001275345   -0.000392820
     27       29          -0.028081963    0.208448421   -0.034706252
     28       17          -0.022309677    0.001702689   -0.027178092
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.208448421 RMS     0.032403137
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 00:51:38 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.172339553 RMS     0.025102204
 Search for a local minimum.
 Step number  19 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25102D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.25D-02 DEPred=-8.17D-02 R=-1.53D-01
 Trust test=-1.53D-01 RLast= 2.74D+00 DXMaxT set to 9.57D-01
 ITU= -1  1  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.46316.
 Iteration  1 RMS(Cart)=  0.23800253 RMS(Int)=  0.03006519
 Iteration  2 RMS(Cart)=  0.03946188 RMS(Int)=  0.00507982
 Iteration  3 RMS(Cart)=  0.00245687 RMS(Int)=  0.00462482
 Iteration  4 RMS(Cart)=  0.00008100 RMS(Int)=  0.00462309
 Iteration  5 RMS(Cart)=  0.00001503 RMS(Int)=  0.00462308
 Iteration  6 RMS(Cart)=  0.00000058 RMS(Int)=  0.00462308
 ITry= 1 IFail=0 DXMaxC= 9.86D-01 DCOld= 1.00D+10 DXMaxT= 9.57D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88076   0.00147  -0.00050   0.00000  -0.00050   2.88026
    R2        2.04605   0.00040  -0.00016   0.00000  -0.00016   2.04589
    R3        2.05389   0.00035   0.00008   0.00000   0.00008   2.05397
    R4        2.05073   0.00056   0.00175   0.00000   0.00175   2.05248
    R5        2.90454  -0.00303   0.01365   0.00000   0.01382   2.91837
    R6        2.72075   0.00616   0.02214   0.00000   0.02324   2.74399
    R7        2.05402  -0.00027  -0.00015   0.00000  -0.00015   2.05387
    R8        2.32175  -0.01575  -0.00751   0.00000  -0.00974   2.31201
    R9        2.45960  -0.00092   0.00095   0.00000   0.00095   2.46055
   R10        5.00270   0.01059  -0.08817   0.00000  -0.08581   4.91689
   R11        4.52326   0.03875  -0.20323   0.00000  -0.20191   4.32136
   R12        3.67922  -0.00949  -0.01984   0.00000  -0.02385   3.65537
   R13        1.81225   0.00044  -0.00030   0.00000  -0.00030   1.81194
   R14        1.89126   0.00099   0.00479   0.00000   0.00479   1.89605
   R15        1.89719  -0.00189   0.01553   0.00000   0.01211   1.90930
   R16        3.99531   0.01509  -0.01137   0.00000  -0.00716   3.98815
   R17        3.68485   0.02142  -0.21364   0.00000  -0.21727   3.46758
   R18        2.04957  -0.00015  -0.00043   0.00000  -0.00043   2.04915
   R19        1.90257   0.00459   0.00043   0.00000   0.00043   1.90300
   R20        2.05078   0.00002   0.00120   0.00000   0.00120   2.05198
   R21        2.89536  -0.00041  -0.00261   0.00000  -0.00261   2.89275
   R22        2.04425   0.00106   0.00156   0.00000   0.00156   2.04582
   R23        2.81964   0.00216  -0.02275   0.00000  -0.02520   2.79444
   R24        1.90283  -0.09716   0.00058   0.00000  -0.00350   1.89933
   R25        2.30579   0.04624   0.00486   0.00000   0.00760   2.31339
   R26        3.56760  -0.00350  -0.04150   0.00000  -0.04037   3.52724
   R27        2.89831   0.05032  -0.01250   0.00000  -0.00948   2.88883
   R28        2.04078   0.00200   0.00802   0.00000   0.00802   2.04881
   R29        4.39370   0.17234  -0.27165   0.00000  -0.27241   4.12130
   R30        2.45193  -0.00122  -0.00070   0.00000  -0.00070   2.45123
   R31        1.81864  -0.00115  -0.00085   0.00000  -0.00085   1.81779
   R32        4.24997   0.03486  -0.15047   0.00000  -0.15047   4.09950
    A1        1.88818  -0.00020   0.00409   0.00000   0.00410   1.89228
    A2        1.96331   0.00055   0.00115   0.00000   0.00117   1.96447
    A3        1.94410   0.00042  -0.00718   0.00000  -0.00717   1.93693
    A4        1.86321  -0.00031   0.00605   0.00000   0.00608   1.86928
    A5        1.88935   0.00019  -0.00452   0.00000  -0.00452   1.88484
    A6        1.91233  -0.00068   0.00066   0.00000   0.00067   1.91300
    A7        1.97911   0.00176  -0.00757   0.00000  -0.00818   1.97093
    A8        1.92461   0.00145  -0.02516   0.00000  -0.02639   1.89822
    A9        1.90834  -0.00057   0.01423   0.00000   0.01430   1.92264
   A10        1.91093  -0.00127   0.01684   0.00000   0.01738   1.92831
   A11        1.86405  -0.00168   0.01124   0.00000   0.01178   1.87582
   A12        1.87297   0.00013  -0.00900   0.00000  -0.00791   1.86506
   A13        2.11730  -0.00681   0.00593   0.00000   0.00482   2.12212
   A14        2.07736   0.00075  -0.00915   0.00000  -0.01157   2.06579
   A15        1.35999   0.00457  -0.01945   0.00000  -0.01775   1.34224
   A16        2.08101   0.00613   0.00458   0.00000   0.00832   2.08933
   A17        2.82025  -0.00558   0.02397   0.00000   0.02397   2.84422
   A18        2.79891   0.01391  -0.02745   0.00000  -0.01976   2.77915
   A19        1.96058   0.00384   0.01671   0.00000   0.01671   1.97729
   A20        2.09678  -0.00137  -0.04117   0.00000  -0.03949   2.05730
   A21        2.04689   0.00915   0.02542   0.00000   0.03562   2.08251
   A22        1.75665   0.00156  -0.05926   0.00000  -0.05962   1.69703
   A23        2.12665  -0.00594  -0.04643   0.00000  -0.04045   2.08620
   A24        1.64224   0.00427   0.01289   0.00000   0.01430   1.65654
   A25        1.90304  -0.00081  -0.00458   0.00000  -0.00458   1.89846
   A26        1.90423   0.00011   0.00439   0.00000   0.00441   1.90864
   A27        1.89043   0.00037   0.00349   0.00000   0.00353   1.89396
   A28        1.92841   0.00326  -0.00525   0.00000  -0.00526   1.92315
   A29        1.89703  -0.00128  -0.00281   0.00000  -0.00282   1.89421
   A30        1.93999  -0.00170   0.00461   0.00000   0.00463   1.94462
   A31        2.01470  -0.00535  -0.02905   0.00000  -0.02616   1.98854
   A32        1.90655  -0.01100  -0.03550   0.00000  -0.03533   1.87122
   A33        1.89388   0.06986   0.01022   0.00000   0.01053   1.90441
   A34        1.81852   0.01116   0.11887   0.00000   0.12524   1.94376
   A35        1.94003  -0.02018  -0.00569   0.00000  -0.00719   1.93284
   A36        1.85238   0.03209   0.01482   0.00000   0.01474   1.86712
   A37        1.92827  -0.00232  -0.00572   0.00000  -0.00564   1.92262
   A38        1.83848  -0.00006   0.02710   0.00000   0.02812   1.86659
   A39        1.91190   0.01467   0.00105   0.00000   0.00199   1.91388
   A40        1.99083  -0.02486  -0.03076   0.00000  -0.03095   1.95989
   A41        0.61593   0.14656   0.38519   0.00000   0.37475   0.99068
   A42        2.03734   0.09190   0.02496   0.00000   0.02893   2.06626
   A43        2.10020  -0.03489  -0.01079   0.00000  -0.01114   2.08906
   A44        2.13621  -0.05405  -0.01333   0.00000  -0.01744   2.11877
   A45        1.98649   0.00124   0.00149   0.00000   0.00149   1.98798
   A46        1.05036  -0.00305   0.03187   0.00000   0.03123   1.08158
   A47        1.43133  -0.00290   0.06101   0.00000   0.06092   1.49225
   A48        1.79333   0.00922  -0.04653   0.00000  -0.04616   1.74717
   A49        2.76428   0.01658   0.08797   0.00000   0.08116   2.84544
   A50        1.68775  -0.00956   0.03899   0.00000   0.04008   1.72783
   A51        1.47592  -0.00986   0.04445   0.00000   0.04340   1.51932
   A52        1.87965  -0.01070   0.07359   0.00000   0.07313   1.95278
   A53        3.06546  -0.00976  -0.09984   0.00000  -0.09182   2.97364
   A54        1.80284  -0.00971   0.03418   0.00000   0.03226   1.83510
   A55        2.77322   0.00379  -0.00005   0.00000   0.00138   2.77461
   A56        1.74176   0.01958   0.04990   0.00000   0.04651   1.78827
   A57        1.67671  -0.00985   0.02321   0.00000   0.02636   1.70308
   A58        1.33429   0.01981   0.02753   0.00000   0.02164   1.35594
   A59        1.31442  -0.00310   0.04339   0.00000   0.04132   1.35574
   A60        1.71944  -0.02587  -0.04101   0.00000  -0.03648   1.68296
   A61        1.71756   0.00951  -0.03630   0.00000  -0.04108   1.67648
   A62        1.33030   0.00873  -0.00850   0.00000  -0.01530   1.31500
   A63        2.83555  -0.00318   0.11153   0.00000   0.10682   2.94237
   A64        3.22466   0.00632   0.01448   0.00000   0.01476   3.23942
   A65        3.68177  -0.02178  -0.15690   0.00000  -0.16913   3.51264
   A66        3.24098  -0.00702  -0.01257   0.00000  -0.00526   3.23571
    D1        3.12418  -0.00065   0.00962   0.00000   0.01003   3.13421
    D2       -1.00909   0.00006   0.00781   0.00000   0.00721  -1.00187
    D3        1.04631   0.00074  -0.00968   0.00000  -0.00952   1.03679
    D4        1.07046  -0.00046  -0.00124   0.00000  -0.00082   1.06964
    D5       -3.06282   0.00025  -0.00306   0.00000  -0.00364  -3.06645
    D6       -1.00742   0.00093  -0.02054   0.00000  -0.02037  -1.02779
    D7       -1.08446  -0.00030   0.00241   0.00000   0.00283  -1.08163
    D8        1.06545   0.00042   0.00060   0.00000   0.00002   1.06546
    D9        3.12084   0.00109  -0.01688   0.00000  -0.01672   3.10413
   D10        2.64537   0.00320   0.03408   0.00000   0.03638   2.68176
   D11       -0.36376   0.00208   0.02044   0.00000   0.02128  -0.34248
   D12        2.64291   0.00028   0.01620   0.00000   0.01437   2.65729
   D13        0.48796   0.00101   0.05967   0.00000   0.06352   0.55147
   D14       -2.52118  -0.00010   0.04603   0.00000   0.04842  -2.47276
   D15        0.48550  -0.00191   0.04179   0.00000   0.04151   0.52700
   D16       -1.53468   0.00241   0.05497   0.00000   0.05729  -1.47738
   D17        1.73938   0.00129   0.04133   0.00000   0.04219   1.78157
   D18       -1.53714  -0.00051   0.03709   0.00000   0.03528  -1.50185
   D19       -1.04444   0.00617  -0.04522   0.00000  -0.04626  -1.09070
   D20        2.26562  -0.00523   0.14441   0.00000   0.14346   2.40908
   D21       -2.80960   0.00050  -0.01870   0.00000  -0.01743  -2.82703
   D22        1.14472   0.00853  -0.06079   0.00000  -0.06293   1.08179
   D23       -1.82840  -0.00287   0.12884   0.00000   0.12679  -1.70161
   D24       -0.62043   0.00286  -0.03427   0.00000  -0.03410  -0.65453
   D25       -3.12152   0.00597  -0.04371   0.00000  -0.04433   3.11734
   D26        0.18855  -0.00544   0.14593   0.00000   0.14539   0.33393
   D27        1.39652   0.00030  -0.01718   0.00000  -0.01550   1.38101
   D28        0.26377  -0.01434   0.03898   0.00000   0.02944   0.29321
   D29       -3.01055  -0.01363   0.05186   0.00000   0.04326  -2.96730
   D30       -0.11174   0.00060  -0.00987   0.00000  -0.01090  -0.12264
   D31       -3.12366   0.00049  -0.02332   0.00000  -0.02548   3.13405
   D32       -2.82380  -0.00054   0.04552   0.00000   0.04871  -2.77509
   D33       -0.35255   0.00108  -0.02346   0.00000  -0.02349  -0.37604
   D34       -0.01929  -0.00322  -0.06428   0.00000  -0.05847  -0.07776
   D35        3.02292   0.00380  -0.05171   0.00000  -0.05320   2.96972
   D36        0.06517   0.00924  -0.02679   0.00000  -0.00715   0.05802
   D37        1.27362  -0.00514  -0.01323   0.00000  -0.01183   1.26179
   D38        2.40746   0.00263  -0.07673   0.00000  -0.08033   2.32713
   D39        2.74072  -0.00166  -0.11755   0.00000  -0.11531   2.62542
   D40       -0.50026   0.00536  -0.10498   0.00000  -0.11004  -0.61030
   D41        2.82518   0.01079  -0.08006   0.00000  -0.06399   2.76119
   D42       -2.24955  -0.00358  -0.06651   0.00000  -0.06867  -2.31822
   D43       -0.43134   0.01829  -0.18531   0.00000  -0.17760  -0.60895
   D44        3.12281  -0.01869  -0.26404   0.00000  -0.27001   2.85280
   D45        0.37554  -0.00196   0.01832   0.00000   0.01802   0.39356
   D46        0.52521  -0.00623   0.02351   0.00000   0.02019   0.54540
   D47        1.05415   0.01349  -0.06727   0.00000  -0.07065   0.98350
   D48       -2.61380  -0.00504  -0.01635   0.00000  -0.00821  -2.62201
   D49       -1.26965   0.00369  -0.01625   0.00000  -0.01570  -1.28535
   D50       -1.74871  -0.00199   0.06781   0.00000   0.06633  -1.68238
   D51       -1.59904  -0.00626   0.07301   0.00000   0.06850  -1.53054
   D52       -1.07010   0.01346  -0.01778   0.00000  -0.02235  -1.09244
   D53        1.54514  -0.00507   0.03314   0.00000   0.04010   1.58524
   D54        2.88929   0.00367   0.03325   0.00000   0.03261   2.92190
   D55        1.17484  -0.00128  -0.04431   0.00000  -0.04428   1.13056
   D56       -3.11819   0.00651  -0.00642   0.00000  -0.00632  -3.12451
   D57       -0.95155  -0.00459  -0.03804   0.00000  -0.03814  -0.98968
   D58       -0.91715  -0.00235  -0.03821   0.00000  -0.03818  -0.95533
   D59        1.07301   0.00543  -0.00032   0.00000  -0.00022   1.07278
   D60       -3.04354  -0.00566  -0.03193   0.00000  -0.03204  -3.07558
   D61       -3.02479  -0.00180  -0.03416   0.00000  -0.03415  -3.05895
   D62       -1.03463   0.00599   0.00373   0.00000   0.00380  -1.03083
   D63        1.13200  -0.00511  -0.02789   0.00000  -0.02801   1.10399
   D64       -0.45051   0.00432  -0.21166   0.00000  -0.21133  -0.66184
   D65       -2.44936  -0.02367  -0.24196   0.00000  -0.24093  -2.69028
   D66        1.68538  -0.00202  -0.22185   0.00000  -0.22184   1.46355
   D67       -2.59647  -0.03219  -0.15495   0.00000  -0.15572  -2.75219
   D68        1.68787  -0.06019  -0.18526   0.00000  -0.18531   1.50256
   D69       -0.46058  -0.03854  -0.16515   0.00000  -0.16622  -0.62680
   D70        1.93999   0.04239   0.21762   0.00000   0.22073   2.16072
   D71       -2.13324   0.07598   0.16640   0.00000   0.17218  -1.96105
   D72       -0.25657   0.01939  -0.04564   0.00000  -0.05672  -0.31330
   D73        3.02871   0.00119  -0.05139   0.00000  -0.05797   2.97074
   D74        2.69992   0.02171   0.14213   0.00000   0.13702   2.83694
   D75        2.10749   0.00859   0.21082   0.00000   0.20724   2.31473
   D76       -0.50983   0.02283   0.15335   0.00000   0.13820  -0.37163
   D77       -1.85746   0.01585   0.16840   0.00000   0.16163  -1.69583
   D78       -1.45094  -0.02470  -0.19945   0.00000  -0.19804  -1.64898
   D79        1.54375  -0.00403  -0.19329   0.00000  -0.19612   1.34763
   D80        0.60790  -0.03284  -0.18434   0.00000  -0.18523   0.42267
   D81       -2.68059  -0.01217  -0.17818   0.00000  -0.18331  -2.86390
   D82        2.70506  -0.02906  -0.18363   0.00000  -0.18219   2.52287
   D83       -0.58344  -0.00839  -0.17747   0.00000  -0.18027  -0.76370
   D84       -1.83606  -0.03709  -0.17539   0.00000  -0.18417  -2.02023
   D85        1.70466  -0.01818  -0.31922   0.00000  -0.34812   1.35653
   D86       -1.47082  -0.02944  -0.16727   0.00000  -0.15942  -1.63023
   D87       -1.75002  -0.02485  -0.13740   0.00000  -0.13165  -1.88167
   D88        1.48682  -0.03283  -0.14991   0.00000  -0.13773   1.34909
   D89       -3.10979  -0.01596  -0.17810   0.00000  -0.17316   3.00023
   D90       -3.08452   0.01566  -0.04054   0.00000  -0.04246  -3.12697
   D91        0.20913  -0.01596  -0.04958   0.00000  -0.04766   0.16146
         Item               Value     Threshold  Converged?
 Maximum Force            0.172340     0.000450     NO 
 RMS     Force            0.025102     0.000300     NO 
 Maximum Displacement     0.986078     0.001800     NO 
 RMS     Displacement     0.262657     0.001200     NO 
 Predicted change in Energy=-4.138276D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 00:51:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.041675    4.941921    0.934277
      2          6           0       -9.134971    4.284093   -0.099279
      3          1           0      -10.937181    4.341904    1.035042
      4          1           0      -10.356724    5.939107    0.638052
      5          1           0       -9.556558    4.986296    1.905031
      6          6           0       -7.823496    5.065319   -0.333131
      7          8           0       -6.806388    4.508084   -0.722794
      8          8           0       -7.778305    6.317812    0.019853
      9          1           0       -8.626939    6.662728    0.303098
     10          7           0       -8.848298    2.926201    0.327816
     11          1           0       -9.647075    4.212385   -1.055247
     12          1           0       -8.353270    2.800725    1.191476
     13          1           0       -8.856570    2.180870   -0.354266
     14          1           0       -4.711992   -0.016945    1.176010
     15          1           0       -7.007985    0.461195    0.352510
     16          6           0       -4.443548    0.802156    0.518095
     17          7           0       -6.696316    0.882015   -0.507646
     18          1           0       -4.658987    1.739804    1.021581
     19          8           0       -5.469132    2.895663   -1.639926
     20          6           0       -5.253739    0.699435   -0.776633
     21          1           0       -3.379696    0.752522    0.323732
     22          1           0       -7.225570    0.463314   -1.252476
     23          6           0       -4.816603    1.860317   -1.670052
     24          8           0       -3.696976    1.825224   -2.324091
     25          1           0       -5.089186   -0.264478   -1.244868
     26          1           0       -3.260116    0.968465   -2.303275
     27         29           0       -7.157851    2.613885   -0.896435
     28         17           0       -8.206473    2.402734   -2.783746
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524168   0.000000
     3  H    1.082638   2.130255   0.000000
     4  H    1.086915   2.185271   1.745162   0.000000
     5  H    1.086127   2.165198   1.754492   1.775768   0.000000
     6  C    2.557708   1.544334   3.477106   2.850254   2.831805
     7  O    3.660763   2.421001   4.492333   4.062588   3.833743
     8  O    2.802159   2.447601   3.861777   2.678402   2.913592
     9  H    2.315392   2.465341   3.355471   1.904726   2.498161
    10  N    2.419726   1.452055   2.620652   3.383667   2.689467
    11  H    2.155490   1.086861   2.459767   2.520403   3.061107
    12  H    2.738901   2.116007   3.012689   3.764245   2.594953
    13  H    3.269284   2.136837   3.305932   4.166473   3.669444
    14  H    7.283839   6.299844   7.600816   8.223561   7.002407
    15  H    5.442301   4.398037   5.564560   6.426750   5.420524
    16  C    6.974948   5.874904   7.413793   7.833793   6.750814
    17  N    5.454668   4.205703   5.686444   6.347077   5.554018
    18  H    6.263746   5.269172   6.796089   7.088403   5.941919
    19  O    5.632215   4.211853   6.256726   6.191954   5.800389
    20  C    6.621951   5.326588   6.989367   7.449561   6.639484
    21  H    7.893402   6.765658   8.396738   8.699333   7.653690
    22  H    5.724531   4.424255   5.835431   6.585023   5.988382
    23  C    6.601530   5.195221   7.137036   7.256502   6.709705
    24  O    7.783699   6.369272   8.368872   8.369622   7.887494
    25  H    7.508823   6.194373   7.785614   8.353252   7.579572
    26  H    8.500567   7.096824   9.025617   9.149892   8.573096
    27  Cu   4.133727   2.708146   4.582574   4.862565   4.385241
    28  Cl   4.862009   3.407049   5.079398   5.370123   5.521065
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.223461   0.000000
     8  O    1.302067   2.184322   0.000000
     9  H    1.897900   3.001558   0.958840   0.000000
    10  N    2.462295   2.788464   3.569700   3.743160   0.000000
    11  H    2.138783   2.875321   3.013464   2.981603   2.050654
    12  H    2.780912   2.995388   3.751424   3.972301   1.003347
    13  H    3.063941   3.123297   4.291493   4.535626   1.010357
    14  H    6.147224   5.335525   7.132189   7.791457   5.146898
    15  H    4.725793   4.192163   5.916419   6.409560   3.076299
    16  C    5.506650   4.566916   6.464620   7.203699   4.893832
    17  N    4.336014   3.634113   5.567481   6.148272   3.083458
    18  H    4.786273   3.913764   5.629544   6.363650   4.408988
    19  O    3.458055   2.286763   4.449522   5.285627   3.910461
    20  C    5.085399   4.113323   6.210796   6.935788   4.370257
    21  H    6.227282   5.190538   7.100180   7.903450   5.884769
    22  H    4.730873   4.100786   6.016601   6.543422   3.346099
    23  C    4.593560   3.444882   5.612194   6.440119   4.624083
    24  O    5.611622   4.407986   6.506510   7.389729   5.897532
    25  H    6.059245   5.098891   7.222010   7.930831   5.175393
    26  H    6.441282   5.253843   7.377429   8.247459   6.479440
    27  Cu   2.601907   1.934339   3.865698   4.471043   2.110436
    28  Cl   3.638893   3.261942   4.834391   5.277589   3.219903
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.952030   0.000000
    13  H    2.289831   1.739784   0.000000
    14  H    6.871738   4.604173   4.934537   0.000000
    15  H    4.797708   2.826139   2.621847   2.485629   0.000000
    16  C    6.417302   4.442258   4.704958   1.084362   2.592299
    17  N    4.483103   3.051879   2.525321   2.753246   1.007023
    18  H    5.942045   3.847356   4.439279   1.764320   2.756863
    19  O    4.419369   4.042785   3.693046   4.121412   3.502072
    20  C    5.632038   4.230363   3.918346   2.149303   2.099786
    21  H    7.290561   5.448354   5.700527   1.758826   3.640080
    22  H    4.467451   3.564843   2.533168   3.527927   1.619669
    23  C    5.407742   4.645506   4.260913   3.411029   3.294003
    24  O    6.535456   5.915395   5.534267   4.083448   4.470744
    25  H    6.391605   5.097597   4.578874   2.462559   2.600002
    26  H    7.271440   6.442879   6.048872   3.896716   4.621367
    27  Cu   2.962543   2.413153   1.834965   4.147109   2.493271
    28  Cl   2.887539   3.997792   2.524723   5.809123   3.878408
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.476588   0.000000
    18  H    1.085862   2.687944   0.000000
    19  O    3.176736   2.615878   3.012634   0.000000
    20  C    1.530778   1.478755   2.160942   2.369618   0.000000
    21  H    1.082599   3.421685   1.760200   3.579770   2.173858
    22  H    3.315025   1.005084   3.658977   3.025148   2.042131
    23  C    2.459037   2.416936   2.698936   1.224191   1.528703
    24  O    3.111601   3.631137   3.482282   2.180472   2.466889
    25  H    2.159305   2.107323   3.055979   3.207323   1.084182
    26  H    3.064033   3.878044   3.688695   3.005641   2.525380
    27  Cu   3.556782   1.833997   3.269117   1.866534   2.702797
    28  Cl   5.255817   3.126307   5.244488   3.007382   3.955802
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.166392   0.000000
    23  C    2.695754   2.815867   0.000000
    24  O    2.874426   3.931175   1.297137   0.000000
    25  H    2.533210   2.256962   2.183995   2.733098   0.000000
    26  H    2.638578   4.133301   1.902373   0.961933   2.446603
    27  Cu   4.384967   2.180896   2.578331   3.825944   3.561707
    28  Cl   5.973056   2.658629   3.609120   4.569504   4.381740
                   26         27         28
    26  H    0.000000
    27  Cu   4.458581   0.000000
    28  Cl   5.172468   2.169364   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 4.61D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.941934    0.143176   -0.984276
      2          6           0        2.619723   -0.196736   -0.306554
      3          1           0        4.236725   -0.697148   -1.599953
      4          1           0        4.744199    0.313907   -0.271109
      5          1           0        3.836630    1.010869   -1.629018
      6          6           0        2.105800    0.934207    0.610953
      7          8           0        0.914254    1.072628    0.851605
      8          8           0        2.955995    1.829263    1.024985
      9          1           0        3.863691    1.626355    0.791984
     10          7           0        1.636993   -0.507373   -1.329399
     11          1           0        2.730666   -1.088266    0.305111
     12          1           0        1.391110    0.216688   -1.979000
     13          1           0        1.009571   -1.287310   -1.192066
     14          1           0       -3.086743    1.028280   -2.677967
     15          1           0       -1.285796   -0.638047   -2.280104
     16          6           0       -2.908869    1.278546   -1.637983
     17          7           0       -1.441046   -0.684933   -1.286226
     18          1           0       -2.035050    1.920324   -1.577502
     19          8           0       -1.308653    0.560085    1.010559
     20          6           0       -2.676737   -0.006614   -0.839383
     21          1           0       -3.764753    1.826612   -1.265013
     22          1           0       -1.491667   -1.657734   -1.038661
     23          6           0       -2.457265    0.405813    0.616181
     24          8           0       -3.449731    0.744959    1.379436
     25          1           0       -3.522041   -0.675725   -0.954285
     26          1           0       -4.314196    0.576372    0.992664
     27         29           0       -0.081747   -0.264541   -0.129021
     28         17           0        0.120249   -2.086070    1.031741
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9048540      0.3561912      0.3439496
 Leave Link  202 at Tue Jul 27 00:51:38 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1654.8891843291 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2068
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     130
 GePol: Fraction of low-weight points (<1% of avg)   =       6.29%
 GePol: Cavity surface area                          =    278.552 Ang**2
 GePol: Cavity volume                                =    293.907 Ang**3
 Leave Link  301 at Tue Jul 27 00:51:38 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  2.64D-06  NBF=   384
 NBsUse=   382 1.00D-06 EigRej=  8.21D-07 NBFU=   382
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   384   384   384   384   384 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 00:51:38 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 00:51:39 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.960070   -0.279020    0.020245   -0.001779 Ang= -32.49 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.987658    0.154510   -0.021724   -0.013662 Ang=  18.02 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 5.37D-01
 Max alpha theta= 15.365 degrees.
 Max  beta theta= 42.110 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7535 S= 0.5017
 Leave Link  401 at Tue Jul 27 00:51:41 2021, MaxMem=  4294967296 cpu:        38.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    12829872.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.88D-15 for   2056.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.26D-15 for   1803    341.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.88D-15 for    371.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.17D-11 for   1756   1743.
 E= -2747.47099873994    
 DIIS: error= 4.23D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.47099873994     IErMin= 1 ErrMin= 4.23D-02
 ErrMax= 4.23D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D+00 BMatP= 1.29D+00
 IDIUse=3 WtCom= 5.77D-01 WtEn= 4.23D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.399 Goal=   None    Shift=    0.000
 Gap=   101.868 Goal=   None    Shift=    0.000
 GapD=  101.868 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=9.50D-03 MaxDP=8.88D-01              OVMax= 3.13D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.50D-03    CP:  1.07D+00
 E= -2747.48031398407     Delta-E=       -0.009315244130 Rises=F Damp=T
 DIIS: error= 2.12D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.48031398407     IErMin= 2 ErrMin= 2.12D-02
 ErrMax= 2.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-01 BMatP= 1.29D+00
 IDIUse=3 WtCom= 7.88D-01 WtEn= 2.12D-01
 Coeff-Com: -0.100D+01 0.200D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.789D+00 0.179D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.89D-03 MaxDP=5.85D-01 DE=-9.32D-03 OVMax= 8.75D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.33D-04    CP:  1.17D+00  2.17D+00
 E= -2747.49081762500     Delta-E=       -0.010503640938 Rises=F Damp=F
 DIIS: error= 3.51D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.49081762500     IErMin= 3 ErrMin= 3.51D-04
 ErrMax= 3.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-04 BMatP= 3.25D-01
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03
 Coeff-Com: -0.391D+00 0.779D+00 0.612D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.389D+00 0.776D+00 0.613D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=5.76D-04 MaxDP=6.04D-02 DE=-1.05D-02 OVMax= 5.38D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.52D-04    CP:  1.18D+00  2.24D+00  1.07D+00
 E= -2747.49106153194     Delta-E=       -0.000243906932 Rises=F Damp=F
 DIIS: error= 3.39D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.49106153194     IErMin= 4 ErrMin= 3.39D-04
 ErrMax= 3.39D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-04 BMatP= 9.25D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.39D-03
 Coeff-Com: -0.143D-01 0.274D-01 0.289D+00 0.698D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.142D-01 0.273D-01 0.288D+00 0.699D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=2.08D-02 DE=-2.44D-04 OVMax= 5.05D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.40D-04    CP:  1.17D+00  2.22D+00  1.07D+00  7.40D-01
 E= -2747.49118091598     Delta-E=       -0.000119384040 Rises=F Damp=F
 DIIS: error= 3.14D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.49118091598     IErMin= 5 ErrMin= 3.14D-04
 ErrMax= 3.14D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.83D-05 BMatP= 2.45D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.14D-03
 Coeff-Com:  0.788D-01-0.157D+00 0.658D-02 0.262D+00 0.810D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.785D-01-0.157D+00 0.656D-02 0.262D+00 0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=8.34D-03 DE=-1.19D-04 OVMax= 5.60D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.58D-05    CP:  1.17D+00  2.22D+00  1.11D+00  9.55D-01  1.35D+00
 E= -2747.49127866533     Delta-E=       -0.000097749357 Rises=F Damp=F
 DIIS: error= 2.85D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.49127866533     IErMin= 6 ErrMin= 2.85D-04
 ErrMax= 2.85D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-05 BMatP= 7.83D-05
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.85D-03
 Coeff-Com:  0.352D-01-0.699D-01-0.107D+00-0.182D+00 0.313D+00 0.101D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.351D-01-0.697D-01-0.106D+00-0.182D+00 0.313D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=1.04D-02 DE=-9.77D-05 OVMax= 7.02D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.86D-05    CP:  1.17D+00  2.21D+00  1.12D+00  9.46D-01  2.03D+00
                    CP:  1.79D+00
 E= -2747.49138629922     Delta-E=       -0.000107633884 Rises=F Damp=F
 DIIS: error= 2.41D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.49138629922     IErMin= 7 ErrMin= 2.41D-04
 ErrMax= 2.41D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.67D-05 BMatP= 5.32D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03
 Coeff-Com: -0.710D-01 0.142D+00-0.517D-01-0.309D+00-0.858D+00 0.508D+00
 Coeff-Com:  0.164D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.709D-01 0.142D+00-0.516D-01-0.309D+00-0.856D+00 0.507D+00
 Coeff:      0.164D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=2.53D-04 MaxDP=2.16D-02 DE=-1.08D-04 OVMax= 1.42D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.13D-05    CP:  1.17D+00  2.19D+00  1.11D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.49155043060     Delta-E=       -0.000164131385 Rises=F Damp=F
 DIIS: error= 1.64D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.49155043060     IErMin= 8 ErrMin= 1.64D-04
 ErrMax= 1.64D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-05 BMatP= 3.67D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.64D-03
 Coeff-Com: -0.721D-01 0.144D+00 0.259D-01-0.644D-01-0.869D+00-0.249D+00
 Coeff-Com:  0.974D+00 0.111D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.720D-01 0.144D+00 0.259D-01-0.643D-01-0.867D+00-0.249D+00
 Coeff:      0.973D+00 0.111D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=3.03D-04 MaxDP=2.87D-02 DE=-1.64D-04 OVMax= 1.36D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.82D-04    CP:  1.17D+00  2.16D+00  1.06D+00  1.21D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.85D+00
 E= -2747.49164332066     Delta-E=       -0.000092890057 Rises=F Damp=F
 DIIS: error= 9.20D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.49164332066     IErMin= 9 ErrMin= 9.20D-05
 ErrMax= 9.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 1.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.607D-02-0.122D-01 0.271D-01 0.135D+00 0.362D-01-0.204D+00
 Coeff-Com: -0.441D+00 0.362D+00 0.109D+01
 Coeff:      0.607D-02-0.122D-01 0.271D-01 0.135D+00 0.362D-01-0.204D+00
 Coeff:     -0.441D+00 0.362D+00 0.109D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.302 Goal=   None    Shift=    0.000
 RMSDP=1.42D-04 MaxDP=1.20D-02 DE=-9.29D-05 OVMax= 6.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.00D-05    CP:  1.17D+00  2.15D+00  1.04D+00  1.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.48D+00
 E= -2747.49166723307     Delta-E=       -0.000023912410 Rises=F Damp=F
 DIIS: error= 5.32D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.49166723307     IErMin=10 ErrMin= 5.32D-05
 ErrMax= 5.32D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-06 BMatP= 7.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-01-0.590D-01-0.620D-02 0.852D-01 0.317D+00 0.115D+00
 Coeff-Com: -0.628D+00-0.289D+00 0.320D+00 0.112D+01
 Coeff:      0.296D-01-0.590D-01-0.620D-02 0.852D-01 0.317D+00 0.115D+00
 Coeff:     -0.628D+00-0.289D+00 0.320D+00 0.112D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=8.89D-05 MaxDP=6.99D-03 DE=-2.39D-05 OVMax= 4.00D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.17D+00  2.14D+00  1.03D+00  1.34D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.77D+00  1.76D+00
 E= -2747.49167535167     Delta-E=       -0.000008118601 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.49167535167     IErMin=11 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.35D-07 BMatP= 2.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-02-0.381D-02-0.756D-02-0.101D-01 0.119D-01 0.870D-01
 Coeff-Com: -0.398D-01-0.743D-01-0.180D+00 0.210D+00 0.100D+01
 Coeff:      0.192D-02-0.381D-02-0.756D-02-0.101D-01 0.119D-01 0.870D-01
 Coeff:     -0.398D-01-0.743D-01-0.180D+00 0.210D+00 0.100D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=3.25D-05 MaxDP=2.55D-03 DE=-8.12D-06 OVMax= 1.69D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  7.96D-06    CP:  1.17D+00  2.14D+00  1.02D+00  1.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.87D+00  2.00D+00
                    CP:  1.56D+00
 E= -2747.49167749955     Delta-E=       -0.000002147879 Rises=F Damp=F
 DIIS: error= 1.87D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.49167749955     IErMin=12 ErrMin= 1.87D-05
 ErrMax= 1.87D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-07 BMatP= 9.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.563D-02 0.113D-01 0.216D-04-0.227D-01-0.568D-01-0.106D-01
 Coeff-Com:  0.133D+00 0.344D-01-0.118D+00-0.199D+00 0.256D+00 0.978D+00
 Coeff:     -0.563D-02 0.113D-01 0.216D-04-0.227D-01-0.568D-01-0.106D-01
 Coeff:      0.133D+00 0.344D-01-0.118D+00-0.199D+00 0.256D+00 0.978D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=2.06D-03 DE=-2.15D-06 OVMax= 1.10D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.76D-06    CP:  1.17D+00  2.14D+00  1.01D+00  1.37D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.93D+00  2.09D+00
                    CP:  1.99D+00  2.00D+00
 E= -2747.49167888090     Delta-E=       -0.000001381346 Rises=F Damp=F
 DIIS: error= 1.60D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.49167888090     IErMin=13 ErrMin= 1.60D-05
 ErrMax= 1.60D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.73D-07 BMatP= 6.02D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-02 0.208D-02 0.788D-02 0.599D-02 0.781D-02-0.995D-01
 Coeff-Com:  0.695D-01 0.404D-01 0.138D+00-0.242D+00-0.950D+00 0.337D+00
 Coeff-Com:  0.168D+01
 Coeff:     -0.105D-02 0.208D-02 0.788D-02 0.599D-02 0.781D-02-0.995D-01
 Coeff:      0.695D-01 0.404D-01 0.138D+00-0.242D+00-0.950D+00 0.337D+00
 Coeff:      0.168D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.68D-05 MaxDP=4.22D-03 DE=-1.38D-06 OVMax= 2.17D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.84D-06    CP:  1.16D+00  2.13D+00  1.00D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.05D+00  2.28D+00
                    CP:  2.89D+00  3.00D+00  2.80D+00
 E= -2747.49168123439     Delta-E=       -0.000002353490 Rises=F Damp=F
 DIIS: error= 1.17D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.49168123439     IErMin=14 ErrMin= 1.17D-05
 ErrMax= 1.17D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 4.73D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.648D-02-0.130D-01 0.318D-02 0.314D-01 0.709D-01-0.263D-01
 Coeff-Com: -0.122D+00-0.372D-01 0.164D+00 0.139D+00-0.603D+00-0.956D+00
 Coeff-Com:  0.625D+00 0.172D+01
 Coeff:      0.648D-02-0.130D-01 0.318D-02 0.314D-01 0.709D-01-0.263D-01
 Coeff:     -0.122D+00-0.372D-01 0.164D+00 0.139D+00-0.603D+00-0.956D+00
 Coeff:      0.625D+00 0.172D+01
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.21D-05 MaxDP=7.04D-03 DE=-2.35D-06 OVMax= 3.21D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  1.16D+00  2.13D+00  9.84D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.23D+00  2.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.49168327881     Delta-E=       -0.000002044419 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.49168327881     IErMin=15 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-08 BMatP= 2.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.267D-02-0.533D-02-0.211D-02 0.789D-02 0.205D-01 0.326D-01
 Coeff-Com: -0.742D-01-0.310D-01-0.442D-03 0.174D+00 0.272D+00-0.485D+00
 Coeff-Com: -0.639D+00 0.563D+00 0.116D+01
 Coeff:      0.267D-02-0.533D-02-0.211D-02 0.789D-02 0.205D-01 0.326D-01
 Coeff:     -0.742D-01-0.310D-01-0.442D-03 0.174D+00 0.272D+00-0.485D+00
 Coeff:     -0.639D+00 0.563D+00 0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=4.29D-05 MaxDP=4.54D-03 DE=-2.04D-06 OVMax= 1.73D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  8.22D-06    CP:  1.16D+00  2.12D+00  9.72D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.33D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
 E= -2747.49168369440     Delta-E=       -0.000000415595 Rises=F Damp=F
 DIIS: error= 1.83D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.49168369440     IErMin=16 ErrMin= 1.83D-06
 ErrMax= 1.83D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 7.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-02 0.240D-02-0.679D-03-0.654D-02-0.137D-01 0.583D-02
 Coeff-Com:  0.227D-01 0.520D-02-0.381D-01-0.745D-02 0.183D+00 0.117D+00
 Coeff-Com: -0.258D+00-0.247D+00 0.231D+00 0.101D+01
 Coeff:     -0.120D-02 0.240D-02-0.679D-03-0.654D-02-0.137D-01 0.583D-02
 Coeff:      0.227D-01 0.520D-02-0.381D-01-0.745D-02 0.183D+00 0.117D+00
 Coeff:     -0.258D+00-0.247D+00 0.231D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.36D-06 MaxDP=1.03D-03 DE=-4.16D-07 OVMax= 3.94D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.16D+00  2.12D+00  9.70D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.79D+00
                    CP:  1.19D+00
 E= -2747.49168372368     Delta-E=       -0.000000029284 Rises=F Damp=F
 DIIS: error= 1.09D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.49168372368     IErMin=17 ErrMin= 1.09D-06
 ErrMax= 1.09D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-02 0.222D-02 0.221D-03-0.416D-02-0.101D-01-0.444D-02
 Coeff-Com:  0.259D-01 0.830D-02-0.167D-01-0.416D-01 0.967D-02 0.143D+00
 Coeff-Com:  0.432D-01-0.194D+00-0.172D+00 0.309D+00 0.902D+00
 Coeff:     -0.111D-02 0.222D-02 0.221D-03-0.416D-02-0.101D-01-0.444D-02
 Coeff:      0.259D-01 0.830D-02-0.167D-01-0.416D-01 0.967D-02 0.143D+00
 Coeff:      0.432D-01-0.194D+00-0.172D+00 0.309D+00 0.902D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=2.13D-04 DE=-2.93D-08 OVMax= 9.45D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.97D-07    CP:  1.16D+00  2.12D+00  9.69D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.22D+00  1.42D+00
 E= -2747.49168372919     Delta-E=       -0.000000005502 Rises=F Damp=F
 DIIS: error= 9.17D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.49168372919     IErMin=18 ErrMin= 9.17D-07
 ErrMax= 9.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 3.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.276D-03-0.552D-03 0.111D-03 0.167D-02 0.299D-02-0.643D-03
 Coeff-Com: -0.586D-02-0.893D-03 0.858D-02 0.268D-03-0.494D-01-0.226D-01
 Coeff-Com:  0.660D-01 0.614D-01-0.630D-01-0.256D+00 0.154D-01 0.124D+01
 Coeff:      0.276D-03-0.552D-03 0.111D-03 0.167D-02 0.299D-02-0.643D-03
 Coeff:     -0.586D-02-0.893D-03 0.858D-02 0.268D-03-0.494D-01-0.226D-01
 Coeff:      0.660D-01 0.614D-01-0.630D-01-0.256D+00 0.154D-01 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.37D-07 MaxDP=4.37D-05 DE=-5.50D-09 OVMax= 4.58D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.46D-07    CP:  1.16D+00  2.12D+00  9.69D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.23D+00  1.57D+00  1.48D+00
 E= -2747.49168373283     Delta-E=       -0.000000003640 Rises=F Damp=F
 DIIS: error= 7.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.49168373283     IErMin=19 ErrMin= 7.32D-07
 ErrMax= 7.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 1.56D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.662D-03-0.132D-02-0.206D-03 0.234D-02 0.582D-02 0.306D-02
 Coeff-Com: -0.162D-01-0.455D-02 0.100D-01 0.276D-01 0.387D-02-0.778D-01
 Coeff-Com: -0.465D-01 0.974D-01 0.123D+00-0.109D+00-0.525D+00-0.322D+00
 Coeff-Com:  0.183D+01
 Coeff:      0.662D-03-0.132D-02-0.206D-03 0.234D-02 0.582D-02 0.306D-02
 Coeff:     -0.162D-01-0.455D-02 0.100D-01 0.276D-01 0.387D-02-0.778D-01
 Coeff:     -0.465D-01 0.974D-01 0.123D+00-0.109D+00-0.525D+00-0.322D+00
 Coeff:      0.183D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.28D-07 MaxDP=8.66D-05 DE=-3.64D-09 OVMax= 7.33D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.86D-07    CP:  1.16D+00  2.12D+00  9.69D-01  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.36D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.81D+00
                    CP:  1.24D+00  1.65D+00  1.83D+00  2.52D+00
 E= -2747.49168373637     Delta-E=       -0.000000003547 Rises=F Damp=F
 DIIS: error= 4.65D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49168373637     IErMin=20 ErrMin= 4.65D-07
 ErrMax= 4.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-10 BMatP= 8.72D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03 0.309D-03-0.490D-04-0.978D-03-0.156D-02-0.619D-04
 Coeff-Com:  0.402D-02-0.992D-04-0.498D-02-0.170D-03 0.294D-01 0.121D-01
 Coeff-Com: -0.373D-01-0.339D-01 0.330D-01 0.146D+00-0.193D-01-0.706D+00
 Coeff-Com:  0.899D-02 0.157D+01
 Coeff:     -0.155D-03 0.309D-03-0.490D-04-0.978D-03-0.156D-02-0.619D-04
 Coeff:      0.402D-02-0.992D-04-0.498D-02-0.170D-03 0.294D-01 0.121D-01
 Coeff:     -0.373D-01-0.339D-01 0.330D-01 0.146D+00-0.193D-01-0.706D+00
 Coeff:      0.899D-02 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=7.41D-07 MaxDP=6.84D-05 DE=-3.55D-09 OVMax= 6.96D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.49168373778     Delta-E=       -0.000000001405 Rises=F Damp=F
 DIIS: error= 2.24D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49168373778     IErMin=20 ErrMin= 2.24D-07
 ErrMax= 2.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-10 BMatP= 3.82D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.345D-06-0.650D-05-0.335D-03 0.115D-03-0.529D-03 0.224D-02
 Coeff-Com: -0.666D-03-0.221D-02-0.323D-02 0.410D-02 0.115D-01 0.339D-02
 Coeff-Com: -0.176D-01-0.191D-01 0.383D-01 0.106D+00-0.412D-01-0.530D+00
 Coeff-Com:  0.369D+00 0.108D+01
 Coeff:      0.345D-06-0.650D-05-0.335D-03 0.115D-03-0.529D-03 0.224D-02
 Coeff:     -0.666D-03-0.221D-02-0.323D-02 0.410D-02 0.115D-01 0.339D-02
 Coeff:     -0.176D-01-0.191D-01 0.383D-01 0.106D+00-0.412D-01-0.530D+00
 Coeff:      0.369D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=1.74D-05 DE=-1.41D-09 OVMax= 3.42D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.80D-07    CP:  1.00D+00
 E= -2747.49168373815     Delta-E=       -0.000000000376 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49168373815     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-11 BMatP= 1.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-04 0.123D-03 0.711D-04-0.403D-03 0.163D-03 0.394D-03
 Coeff-Com:  0.101D-02-0.242D-02-0.105D-01 0.298D-02 0.169D-01 0.243D-02
 Coeff-Com: -0.228D-01-0.378D-01 0.609D-01 0.268D+00-0.212D+00-0.523D+00
 Coeff-Com:  0.365D+00 0.109D+01
 Coeff:      0.389D-04 0.123D-03 0.711D-04-0.403D-03 0.163D-03 0.394D-03
 Coeff:      0.101D-02-0.242D-02-0.105D-01 0.298D-02 0.169D-01 0.243D-02
 Coeff:     -0.228D-01-0.378D-01 0.609D-01 0.268D+00-0.212D+00-0.523D+00
 Coeff:      0.365D+00 0.109D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=1.13D-05 DE=-3.76D-10 OVMax= 1.90D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.80D-08    CP:  1.00D+00  1.52D+00
 E= -2747.49168373832     Delta-E=       -0.000000000166 Rises=F Damp=F
 DIIS: error= 5.82D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49168373832     IErMin=20 ErrMin= 5.82D-08
 ErrMax= 5.82D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 4.82D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03-0.609D-04 0.113D-03-0.622D-03 0.360D-03 0.851D-03
 Coeff-Com:  0.332D-03-0.345D-02-0.199D-02 0.249D-02 0.473D-02 0.300D-03
 Coeff-Com: -0.176D-01-0.125D-01 0.714D-01 0.868D-01-0.227D+00-0.188D+00
 Coeff-Com:  0.294D+00 0.989D+00
 Coeff:      0.111D-03-0.609D-04 0.113D-03-0.622D-03 0.360D-03 0.851D-03
 Coeff:      0.332D-03-0.345D-02-0.199D-02 0.249D-02 0.473D-02 0.300D-03
 Coeff:     -0.176D-01-0.125D-01 0.714D-01 0.868D-01-0.227D+00-0.188D+00
 Coeff:      0.294D+00 0.989D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.20D-05 DE=-1.66D-10 OVMax= 6.11D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.68D-08    CP:  1.00D+00  1.71D+00  1.56D+00
 E= -2747.49168373837     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 3.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49168373837     IErMin=20 ErrMin= 3.11D-08
 ErrMax= 3.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-12 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-04 0.326D-04-0.697D-04-0.151D-03-0.230D-03 0.722D-03
 Coeff-Com:  0.254D-02-0.125D-02-0.425D-02 0.308D-03 0.616D-02 0.848D-02
 Coeff-Com: -0.199D-01-0.746D-01 0.703D-01 0.151D+00-0.126D+00-0.332D+00
 Coeff-Com:  0.473D-01 0.127D+01
 Coeff:      0.333D-04 0.326D-04-0.697D-04-0.151D-03-0.230D-03 0.722D-03
 Coeff:      0.254D-02-0.125D-02-0.425D-02 0.308D-03 0.616D-02 0.848D-02
 Coeff:     -0.199D-01-0.746D-01 0.703D-01 0.151D+00-0.126D+00-0.332D+00
 Coeff:      0.473D-01 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=6.09D-08 MaxDP=7.37D-06 DE=-4.73D-11 OVMax= 2.50D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.91D-08    CP:  1.00D+00  1.80D+00  1.97D+00  1.51D+00
 E= -2747.49168373839     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.49168373839     IErMin=20 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-13 BMatP= 2.83D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.127D-04 0.516D-04-0.707D-04-0.120D-03 0.171D-03 0.844D-03
 Coeff-Com: -0.538D-03-0.111D-02 0.317D-03 0.134D-02 0.184D-02-0.397D-02
 Coeff-Com: -0.192D-01 0.523D-02 0.540D-01 0.837D-04-0.105D+00-0.140D+00
 Coeff-Com:  0.235D+00 0.972D+00
 Coeff:     -0.127D-04 0.516D-04-0.707D-04-0.120D-03 0.171D-03 0.844D-03
 Coeff:     -0.538D-03-0.111D-02 0.317D-03 0.134D-02 0.184D-02-0.397D-02
 Coeff:     -0.192D-01 0.523D-02 0.540D-01 0.837D-04-0.105D+00-0.140D+00
 Coeff:      0.235D+00 0.972D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=1.44D-08 MaxDP=1.53D-06 DE=-2.18D-11 OVMax= 4.94D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  8.58D-09    CP:  1.00D+00  1.81D+00  2.03D+00  1.49D+00  1.17D+00
 E= -2747.49168373835     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 6.45D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.49168373839     IErMin=20 ErrMin= 6.45D-09
 ErrMax= 6.45D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-13 BMatP= 5.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.389D-04-0.139D-04-0.359D-04-0.147D-03-0.178D-03 0.354D-03
 Coeff-Com:  0.571D-03-0.388D-03-0.108D-02-0.275D-03 0.457D-02 0.803D-02
 Coeff-Com: -0.190D-01-0.104D-01 0.349D-01 0.393D-01-0.736D-01-0.237D+00
 Coeff-Com:  0.321D+00 0.933D+00
 Coeff:      0.389D-04-0.139D-04-0.359D-04-0.147D-03-0.178D-03 0.354D-03
 Coeff:      0.571D-03-0.388D-03-0.108D-02-0.275D-03 0.457D-02 0.803D-02
 Coeff:     -0.190D-01-0.104D-01 0.349D-01 0.393D-01-0.736D-01-0.237D+00
 Coeff:      0.321D+00 0.933D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.301 Goal=   None    Shift=    0.000
 RMSDP=9.56D-09 MaxDP=9.49D-07 DE= 3.73D-11 OVMax= 2.18D-07

 Error on total polarization charges =  0.01375
 SCF Done:  E(UBHandHLYP) =  -2747.49168374     A.U. after   26 cycles
            NFock= 26  Conv=0.96D-08     -V/T= 2.0028
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5016
 <L.S>= 0.000000000000E+00
 KE= 2.739946186239D+03 PE=-9.816766970587D+03 EE= 2.674439916280D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7531,   after     0.7500
 Leave Link  502 at Tue Jul 27 00:55:45 2021, MaxMem=  4294967296 cpu:      3874.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   382
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    382 NOA=    71 NOB=    70 NVA=   311 NVB=   312

 **** Warning!!: The largest alpha MO coefficient is  0.94600180D+02


 **** Warning!!: The largest beta MO coefficient is  0.95284798D+02

 Leave Link  801 at Tue Jul 27 00:55:45 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 00:55:45 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 00:55:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     221
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 01:00:22 2021, MaxMem=  4294967296 cpu:      4410.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966248 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 890000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.05D-14 1.15D-09 XBig12= 1.23D+02 1.74D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.05D-14 1.15D-09 XBig12= 1.04D+01 5.59D-01.
     84 vectors produced by pass  2 Test12= 5.05D-14 1.15D-09 XBig12= 2.78D-01 6.42D-02.
     84 vectors produced by pass  3 Test12= 5.05D-14 1.15D-09 XBig12= 3.19D-03 4.87D-03.
     84 vectors produced by pass  4 Test12= 5.05D-14 1.15D-09 XBig12= 3.80D-05 4.68D-04.
     84 vectors produced by pass  5 Test12= 5.05D-14 1.15D-09 XBig12= 3.83D-07 4.06D-05.
     84 vectors produced by pass  6 Test12= 5.05D-14 1.15D-09 XBig12= 3.50D-09 3.12D-06.
     32 vectors produced by pass  7 Test12= 5.05D-14 1.15D-09 XBig12= 2.50D-11 2.91D-07.
      3 vectors produced by pass  8 Test12= 5.05D-14 1.15D-09 XBig12= 2.06D-13 2.23D-08.
      3 vectors produced by pass  9 Test12= 5.05D-14 1.15D-09 XBig12= 4.57D-15 3.97D-09.
      2 vectors produced by pass 10 Test12= 5.05D-14 1.15D-09 XBig12= 4.54D-15 4.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.33 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 01:18:47 2021, MaxMem=  4294967296 cpu:     17673.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     221
 Leave Link  701 at Tue Jul 27 01:18:56 2021, MaxMem=  4294967296 cpu:       131.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 01:18:56 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 01:22:46 2021, MaxMem=  4294967296 cpu:      3677.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.17813055D+00 1.34702696D+00-4.51709999D+00
 Polarizability= 1.81562674D+02 4.03446917D-01 1.39091700D+02
                -2.62112630D+00 1.29286990D+00 1.42336540D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000923061    0.001000540   -0.001302233
      2        6          -0.005361045   -0.000029033    0.007642663
      3        1          -0.000497116    0.000072502   -0.000592820
      4        1          -0.000984578   -0.000344734    0.000547161
      5        1          -0.000034921    0.001370433   -0.000104871
      6        6          -0.005079812    0.001759619    0.017541895
      7        8          -0.027400084    0.031196230    0.010368512
      8        8           0.004671182    0.001625182   -0.009955261
      9        1           0.000334377    0.000349000    0.000531241
     10        7           0.016502146    0.005967838   -0.011077875
     11        1           0.001418392    0.002501959   -0.000238252
     12        1          -0.007752095   -0.004383311    0.003850715
     13        1          -0.030435978   -0.002083615    0.012913743
     14        1           0.000474259   -0.000527423   -0.000268980
     15        1           0.005855342   -0.003890900    0.003294748
     16        6          -0.003490486    0.000215640    0.001240763
     17        7           0.014237069   -0.038877331   -0.000854503
     18        1           0.000733816   -0.000280459    0.000539843
     19        8           0.044575202   -0.023449288   -0.022290203
     20        6           0.004576984   -0.001495936    0.002054583
     21        1           0.000601978   -0.001070735   -0.000659439
     22        1          -0.001904791   -0.014466803   -0.001896241
     23        6           0.001474230    0.001319682    0.012180666
     24        8          -0.001110727   -0.003706810   -0.001499808
     25        1           0.001981005    0.001105157   -0.002155130
     26        1           0.000003049    0.000828827   -0.000491440
     27       29           0.015061195    0.051062863    0.021030064
     28       17          -0.027525530   -0.005769094   -0.040349541
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.051062863 RMS     0.013346590
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 01:22:46 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.049973851 RMS     0.008042828
 Search for a local minimum.
 Step number  20 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .80428D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01379  -0.00313   0.00024   0.00076   0.00243
     Eigenvalues ---    0.00264   0.00357   0.00413   0.00630   0.00688
     Eigenvalues ---    0.01040   0.01362   0.01746   0.01992   0.02376
     Eigenvalues ---    0.02680   0.02954   0.03029   0.03601   0.03933
     Eigenvalues ---    0.03992   0.04195   0.04407   0.04647   0.04666
     Eigenvalues ---    0.04838   0.04886   0.04890   0.05048   0.05154
     Eigenvalues ---    0.05412   0.05764   0.06598   0.07358   0.08319
     Eigenvalues ---    0.09376   0.10095   0.11795   0.12455   0.13081
     Eigenvalues ---    0.13327   0.13501   0.13828   0.15516   0.15693
     Eigenvalues ---    0.16303   0.16490   0.16696   0.17066   0.17362
     Eigenvalues ---    0.17861   0.19781   0.21988   0.24658   0.25638
     Eigenvalues ---    0.28752   0.29329   0.32057   0.32885   0.35707
     Eigenvalues ---    0.36110   0.36219   0.36285   0.36587   0.36626
     Eigenvalues ---    0.37173   0.37302   0.38150   0.38273   0.47886
     Eigenvalues ---    0.48682   0.49564   0.49942   0.54247   0.55721
     Eigenvalues ---    0.56192   0.68033   0.81339
 Eigenvalue     1 is  -1.38D-02 should be greater than     0.000000 Eigenvector:
                          D85       D84       D36       D41       A49
   1                   -0.62725   0.31651  -0.23772  -0.22767   0.19554
                          A53       R11       A58       D74       A56
   1                   -0.18003  -0.15444   0.15263  -0.14275   0.13938
 Eigenvalue     2 is  -3.13D-03 should be greater than     0.000000 Eigenvector:
                          D26       D20       D23       R16       D22
   1                    0.34205   0.32441   0.31949   0.31574  -0.30649
                          D19       D25       R17       A24       D52
   1                   -0.30157  -0.28393  -0.21533  -0.20311   0.16522
 RFO step:  Lambda=-5.30689188D-02 EMin=-1.37946077D-02
 Quintic linear search produced a step of  0.01186.
 Iteration  1 RMS(Cart)=  0.05805925 RMS(Int)=  0.05163150
 Iteration  2 RMS(Cart)=  0.06407384 RMS(Int)=  0.02452105
 Iteration  3 RMS(Cart)=  0.01039065 RMS(Int)=  0.02132057
 Iteration  4 RMS(Cart)=  0.00103987 RMS(Int)=  0.02126177
 Iteration  5 RMS(Cart)=  0.00014393 RMS(Int)=  0.02126100
 Iteration  6 RMS(Cart)=  0.00001889 RMS(Int)=  0.02126099
 Iteration  7 RMS(Cart)=  0.00000204 RMS(Int)=  0.02126099
 Iteration  8 RMS(Cart)=  0.00000025 RMS(Int)=  0.02126099
 ITry= 1 IFail=0 DXMaxC= 4.90D-01 DCOld= 1.00D+10 DXMaxT= 9.57D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88026   0.00137   0.00001   0.00087   0.00088   2.88114
    R2        2.04589   0.00031   0.00000   0.00123   0.00123   2.04712
    R3        2.05397  -0.00017   0.00000  -0.00055  -0.00055   2.05342
    R4        2.05248  -0.00005  -0.00002  -0.00017  -0.00020   2.05228
    R5        2.91837  -0.00043  -0.00019  -0.02446  -0.00764   2.91073
    R6        2.74399   0.00287  -0.00029  -0.00813  -0.00592   2.73806
    R7        2.05387  -0.00062   0.00000  -0.00096  -0.00096   2.05291
    R8        2.31201  -0.00486   0.00008  -0.00421   0.02661   2.33862
    R9        2.46055  -0.00049  -0.00001  -0.00623  -0.00624   2.45431
   R10        4.91689   0.00935   0.00124   0.08892   0.07054   4.98743
   R11        4.32136   0.03590   0.00281   0.44743   0.39335   4.71471
   R12        3.65537   0.00348   0.00023  -0.03824  -0.00612   3.64925
   R13        1.81194  -0.00002   0.00000   0.00084   0.00084   1.81279
   R14        1.89605   0.00005  -0.00007  -0.00210  -0.00217   1.89389
   R15        1.90930  -0.00259  -0.00025  -0.02146  -0.01102   1.89828
   R16        3.98815   0.01003   0.00021   0.04960   0.04025   4.02840
   R17        3.46758   0.02061   0.00289   0.29738   0.29771   3.76529
   R18        2.04915   0.00011   0.00001   0.00037   0.00038   2.04953
   R19        1.90300   0.00264  -0.00001   0.00433   0.00432   1.90732
   R20        2.05198  -0.00013  -0.00002   0.00103   0.00101   2.05299
   R21        2.89275  -0.00025   0.00004  -0.00014  -0.00010   2.89265
   R22        2.04582   0.00077  -0.00002   0.00164   0.00162   2.04744
   R23        2.79444   0.00165   0.00028  -0.00162  -0.02473   2.76972
   R24        1.89933  -0.00528  -0.00006   0.01646  -0.00385   1.89548
   R25        2.31339   0.00975  -0.00003   0.00499  -0.00241   2.31097
   R26        3.52724   0.01956   0.00058   0.06449   0.13435   3.66159
   R27        2.88883   0.00895   0.00021  -0.00255  -0.03438   2.85445
   R28        2.04881   0.00025  -0.00011   0.00106   0.00095   2.04976
   R29        4.12130   0.04997   0.00372   0.14531   0.17401   4.29531
   R30        2.45123   0.00012   0.00001   0.00098   0.00099   2.45222
   R31        1.81779  -0.00074   0.00001  -0.00126  -0.00125   1.81654
   R32        4.09950   0.04897   0.00207   0.25867   0.26074   4.36024
    A1        1.89228  -0.00055  -0.00006  -0.00207  -0.00213   1.89015
    A2        1.96447   0.00102  -0.00002   0.00003   0.00001   1.96449
    A3        1.93693   0.00083   0.00010   0.00712   0.00721   1.94414
    A4        1.86928  -0.00072  -0.00008  -0.00357  -0.00366   1.86562
    A5        1.88484   0.00037   0.00006   0.00249   0.00254   1.88738
    A6        1.91300  -0.00101  -0.00001  -0.00423  -0.00424   1.90876
    A7        1.97093   0.00062   0.00010   0.01099   0.00762   1.97855
    A8        1.89822   0.00174   0.00033   0.03101   0.02961   1.92783
    A9        1.92264  -0.00127  -0.00019  -0.00984  -0.00838   1.91425
   A10        1.92831  -0.00103  -0.00023  -0.03233  -0.02574   1.90256
   A11        1.87582  -0.00064  -0.00015  -0.00557  -0.00653   1.86930
   A12        1.86506   0.00052   0.00014   0.00464   0.00218   1.86724
   A13        2.12212  -0.00037  -0.00009  -0.01904  -0.00029   2.12183
   A14        2.06579   0.00138   0.00010   0.02427   0.02651   2.09230
   A15        1.34224   0.00262   0.00029   0.03613   0.02790   1.37014
   A16        2.08933  -0.00106  -0.00002  -0.00613  -0.02703   2.06230
   A17        2.84422  -0.00418  -0.00033  -0.06702  -0.05872   2.78549
   A18        2.77915   0.00596   0.00047   0.03033   0.00889   2.78804
   A19        1.97729   0.00097  -0.00023   0.00420   0.00397   1.98126
   A20        2.05730  -0.00037   0.00059   0.02775   0.01581   2.07311
   A21        2.08251   0.00613  -0.00023   0.03530   0.02529   2.10780
   A22        1.69703   0.00210   0.00081   0.05993   0.04849   1.74553
   A23        2.08620  -0.00207   0.00071   0.03158   0.01431   2.10052
   A24        1.65654   0.00200  -0.00016   0.06063   0.06519   1.72172
   A25        1.89846  -0.00023   0.00006   0.00354   0.00360   1.90206
   A26        1.90864  -0.00022  -0.00006  -0.00135  -0.00142   1.90722
   A27        1.89396  -0.00009  -0.00005  -0.00468  -0.00475   1.88922
   A28        1.92315   0.00182   0.00007   0.00140   0.00148   1.92463
   A29        1.89421   0.00004   0.00004   0.00393   0.00397   1.89818
   A30        1.94462  -0.00132  -0.00006  -0.00274  -0.00281   1.94180
   A31        1.98854  -0.00349   0.00043  -0.04542  -0.05781   1.93073
   A32        1.87122   0.00514   0.00049  -0.00139   0.00784   1.87906
   A33        1.90441   0.00933  -0.00014   0.08195   0.07748   1.98189
   A34        1.94376   0.00260  -0.00156  -0.00876   0.02131   1.96507
   A35        1.93284  -0.00538   0.00006  -0.02351  -0.02612   1.90671
   A36        1.86712   0.01008  -0.00020   0.00163   0.01081   1.87793
   A37        1.92262  -0.00072   0.00008  -0.00021  -0.00259   1.92003
   A38        1.86659  -0.00072  -0.00036   0.02703   0.01627   1.88286
   A39        1.91388   0.00410   0.00000   0.01362   0.02095   1.93483
   A40        1.95989  -0.00745   0.00042  -0.01893  -0.01983   1.94005
   A41        0.99068   0.03237  -0.00542   0.03167   0.05442   1.04510
   A42        2.06626   0.02140  -0.00030   0.04460   0.04685   2.11311
   A43        2.08906  -0.00795   0.00014  -0.01272  -0.01187   2.07719
   A44        2.11877  -0.01249   0.00013  -0.02786  -0.03138   2.08739
   A45        1.98798   0.00104  -0.00002   0.00678   0.00676   1.99473
   A46        1.08158  -0.00254  -0.00045  -0.04170  -0.03008   1.05150
   A47        1.49225  -0.00317  -0.00084  -0.05731  -0.04340   1.44885
   A48        1.74717   0.00500   0.00064   0.12921   0.10391   1.85109
   A49        2.84544   0.00813  -0.00129  -0.17950  -0.09735   2.74810
   A50        1.72783  -0.00177  -0.00052  -0.04783  -0.04357   1.68426
   A51        1.51932  -0.00511  -0.00062  -0.05734  -0.03275   1.48657
   A52        1.95278  -0.00618  -0.00102  -0.07917  -0.05053   1.90226
   A53        2.97364  -0.00517   0.00147   0.17913   0.03437   3.00801
   A54        1.83510  -0.00066  -0.00049  -0.03802  -0.02835   1.80675
   A55        2.77461   0.00193   0.00002   0.09490   0.08021   2.85482
   A56        1.78827   0.01020  -0.00073  -0.09980  -0.03211   1.75615
   A57        1.70308  -0.00518  -0.00028  -0.07421  -0.07306   1.63002
   A58        1.35594   0.01138  -0.00045  -0.11175  -0.03871   1.31723
   A59        1.35574  -0.00226  -0.00062  -0.06508  -0.06330   1.29244
   A60        1.68296  -0.01297   0.00062   0.02883  -0.03280   1.65016
   A61        1.67648   0.00515   0.00044   0.01427   0.02418   1.70065
   A62        1.31500   0.00229   0.00004  -0.08883  -0.06964   1.24536
   A63        2.94237  -0.00512  -0.00159  -0.11148  -0.06922   2.87315
   A64        3.23942   0.00184  -0.00020   0.07190   0.06052   3.29993
   A65        3.51264  -0.00372   0.00201  -0.11543  -0.10550   3.40715
   A66        3.23571  -0.00322   0.00026   0.04216   0.03358   3.26929
    D1        3.13421  -0.00070  -0.00013  -0.00044  -0.00310   3.13112
    D2       -1.00187  -0.00033  -0.00011  -0.01190  -0.00918  -1.01106
    D3        1.03679   0.00059   0.00013   0.00621   0.00604   1.04283
    D4        1.06964  -0.00006   0.00002   0.00531   0.00281   1.07244
    D5       -3.06645   0.00031   0.00004  -0.00614  -0.00328  -3.06973
    D6       -1.02779   0.00123   0.00028   0.01196   0.01195  -1.01585
    D7       -1.08163  -0.00011  -0.00003   0.00550   0.00294  -1.07869
    D8        1.06546   0.00026  -0.00002  -0.00596  -0.00315   1.06232
    D9        3.10413   0.00118   0.00023   0.01214   0.01208   3.11621
   D10        2.68176   0.00150  -0.00044   0.01256   0.00896   2.69071
   D11       -0.34248   0.00207  -0.00027   0.02169   0.01860  -0.32388
   D12        2.65729   0.00063  -0.00024  -0.00947  -0.00575   2.65154
   D13        0.55147  -0.00045  -0.00077  -0.01165  -0.01569   0.53579
   D14       -2.47276   0.00012  -0.00060  -0.00252  -0.00605  -2.47881
   D15        0.52700  -0.00131  -0.00058  -0.03368  -0.03039   0.49661
   D16       -1.47738  -0.00015  -0.00073   0.00330  -0.00130  -1.47868
   D17        1.78157   0.00042  -0.00056   0.01243   0.00834   1.78991
   D18       -1.50185  -0.00102  -0.00053  -0.01873  -0.01601  -1.51786
   D19       -1.09070   0.00363   0.00061   0.12355   0.12397  -0.96673
   D20        2.40908  -0.00702  -0.00200  -0.16801  -0.17061   2.23847
   D21       -2.82703   0.00024   0.00027   0.01428   0.01489  -2.81213
   D22        1.08179   0.00492   0.00081   0.13706   0.13628   1.21807
   D23       -1.70161  -0.00573  -0.00180  -0.15449  -0.15830  -1.85991
   D24       -0.65453   0.00153   0.00047   0.02779   0.02721  -0.62732
   D25        3.11734   0.00391   0.00059   0.11606   0.11653  -3.04931
   D26        0.33393  -0.00674  -0.00201  -0.17549  -0.17804   0.15589
   D27        1.38101   0.00052   0.00026   0.00680   0.00746   1.38847
   D28        0.29321  -0.00321  -0.00065  -0.06191  -0.04636   0.24684
   D29       -2.96730  -0.00362  -0.00081  -0.06918  -0.05235  -3.01964
   D30       -0.12264   0.00060   0.00012   0.00356   0.00753  -0.11511
   D31        3.13405   0.00112   0.00030   0.01346   0.01515  -3.13399
   D32       -2.77509  -0.00098  -0.00059   0.00778   0.00196  -2.77312
   D33       -0.37604   0.00079   0.00032   0.01540   0.01562  -0.36043
   D34       -0.07776  -0.00184   0.00095   0.02180   0.01774  -0.06001
   D35        2.96972   0.00138   0.00069  -0.02037  -0.01584   2.95388
   D36        0.05802   0.00225   0.00060   0.23944   0.18521   0.24323
   D37        1.26179  -0.00450   0.00020  -0.04928  -0.04794   1.21385
   D38        2.32713   0.00281   0.00101   0.02177   0.03005   2.35718
   D39        2.62542   0.00019   0.00164   0.02816   0.03218   2.65759
   D40       -0.61030   0.00341   0.00138  -0.01400  -0.00140  -0.61170
   D41        2.76119   0.00428   0.00129   0.24581   0.19964   2.96083
   D42       -2.31822  -0.00247   0.00089  -0.04291  -0.03351  -2.35173
   D43       -0.60895   0.00717   0.00264   0.05020   0.03308  -0.57587
   D44        2.85280  -0.00204   0.00356  -0.06847  -0.07782   2.77499
   D45        0.39356  -0.00096  -0.00026  -0.01180  -0.01124   0.38232
   D46        0.54540  -0.00266  -0.00036  -0.03713  -0.02790   0.51750
   D47        0.98350   0.00374   0.00088   0.02242   0.02229   1.00578
   D48       -2.62201  -0.00365   0.00032   0.12118   0.08603  -2.53598
   D49       -1.28535  -0.00145   0.00023   0.00701  -0.00003  -1.28538
   D50       -1.68238  -0.00132  -0.00095  -0.06192  -0.05455  -1.73693
   D51       -1.53054  -0.00302  -0.00106  -0.08725  -0.07120  -1.60174
   D52       -1.09244   0.00338   0.00019  -0.02770  -0.02102  -1.11346
   D53        1.58524  -0.00401  -0.00037   0.07106   0.04272   1.62796
   D54        2.92190  -0.00181  -0.00046  -0.04311  -0.04334   2.87856
   D55        1.13056   0.00019   0.00061   0.00094   0.00640   1.13696
   D56       -3.12451   0.00227   0.00009   0.02171   0.01798  -3.10653
   D57       -0.98968  -0.00092   0.00052  -0.00047  -0.00099  -0.99067
   D58       -0.95533  -0.00050   0.00053  -0.00343   0.00195  -0.95338
   D59        1.07278   0.00157   0.00001   0.01734   0.01353   1.08632
   D60       -3.07558  -0.00161   0.00044  -0.00484  -0.00544  -3.08102
   D61       -3.05895  -0.00090   0.00047  -0.00751  -0.00218  -3.06113
   D62       -1.03083   0.00117  -0.00005   0.01326   0.00940  -1.02143
   D63        1.10399  -0.00201   0.00038  -0.00892  -0.00957   1.09442
   D64       -0.66184   0.00325   0.00291   0.08221   0.08030  -0.58154
   D65       -2.69028  -0.00552   0.00334   0.07716   0.07217  -2.61811
   D66        1.46355   0.00156   0.00305   0.07562   0.07360   1.53715
   D67       -2.75219  -0.00764   0.00212   0.05549   0.05570  -2.69649
   D68        1.50256  -0.01640   0.00255   0.05044   0.04757   1.55013
   D69       -0.62680  -0.00933   0.00226   0.04890   0.04900  -0.57780
   D70        2.16072   0.00863  -0.00295   0.02229  -0.00126   2.15946
   D71       -1.96105   0.01322  -0.00222   0.01565  -0.01901  -1.98007
   D72       -0.31330   0.00498   0.00050   0.03271   0.03086  -0.28244
   D73        2.97074  -0.00145   0.00063   0.00371   0.00136   2.97210
   D74        2.83694   0.00290  -0.00201   0.12932   0.12207   2.95901
   D75        2.31473  -0.00087  -0.00294   0.09943   0.08866   2.40339
   D76       -0.37163   0.00454  -0.00229   0.01519   0.02767  -0.34395
   D77       -1.69583   0.00282  -0.00240   0.10125   0.09951  -1.59633
   D78       -1.64898  -0.00621   0.00276  -0.03029  -0.03203  -1.68101
   D79        1.34763   0.00078   0.00262   0.00066  -0.00065   1.34698
   D80        0.42267  -0.00767   0.00252  -0.04293  -0.04847   0.37420
   D81       -2.86390  -0.00068   0.00239  -0.01198  -0.01709  -2.88099
   D82        2.52287  -0.00750   0.00254  -0.01971  -0.02397   2.49890
   D83       -0.76370  -0.00051   0.00241   0.01124   0.00741  -0.75629
   D84       -2.02023  -0.01050   0.00231  -0.35327  -0.31294  -2.33317
   D85        1.35653  -0.01001   0.00405   0.61970   0.69575   2.05228
   D86       -1.63023  -0.00883   0.00239  -0.17280  -0.17771  -1.80795
   D87       -1.88167  -0.00671   0.00196  -0.12834  -0.14032  -2.02199
   D88        1.34909  -0.01019   0.00221  -0.10060  -0.12621   1.22288
   D89        3.00023  -0.00135   0.00251  -0.10126  -0.09607   2.90416
   D90       -3.12697   0.00489   0.00053   0.01633   0.01675  -3.11022
   D91        0.16146  -0.00457   0.00070  -0.01966  -0.01884   0.14262
         Item               Value     Threshold  Converged?
 Maximum Force            0.049974     0.000450     NO 
 RMS     Force            0.008043     0.000300     NO 
 Maximum Displacement     0.489574     0.001800     NO 
 RMS     Displacement     0.127806     0.001200     NO 
 Predicted change in Energy=-4.518513D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 01:22:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.174733    5.014577    0.900949
      2          6           0       -9.215802    4.355800   -0.084430
      3          1           0      -11.044371    4.377375    1.006879
      4          1           0      -10.531379    5.980296    0.553182
      5          1           0       -9.719063    5.130236    1.879944
      6          6           0       -7.936777    5.177017   -0.333819
      7          8           0       -6.881485    4.639606   -0.693074
      8          8           0       -7.909830    6.440086   -0.032631
      9          1           0       -8.761033    6.786142    0.242925
     10          7           0       -8.845041    3.033314    0.377021
     11          1           0       -9.707386    4.230478   -1.045057
     12          1           0       -8.447510    2.935304    1.291772
     13          1           0       -8.932098    2.235228   -0.226757
     14          1           0       -4.607774   -0.276016    1.031797
     15          1           0       -6.793163    0.386548    0.403856
     16          6           0       -4.330954    0.596035    0.449412
     17          7           0       -6.580408    0.837618   -0.473629
     18          1           0       -4.505216    1.488152    1.044406
     19          8           0       -5.318798    2.900990   -1.564753
     20          6           0       -5.172430    0.638125   -0.828580
     21          1           0       -3.273758    0.530183    0.221642
     22          1           0       -7.220771    0.484774   -1.160317
     23          6           0       -4.722642    1.835365   -1.632285
     24          8           0       -3.616815    1.774570   -2.308580
     25          1           0       -5.042012   -0.281192   -1.389283
     26          1           0       -3.219771    0.899672   -2.339439
     27         29           0       -7.079000    2.720390   -0.775143
     28         17           0       -8.251601    2.382077   -2.733297
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524634   0.000000
     3  H    1.083290   2.129574   0.000000
     4  H    1.086623   2.185470   1.743088   0.000000
     5  H    1.086022   2.170666   1.756555   1.772781   0.000000
     6  C    2.561149   1.540291   3.477648   2.857269   2.842442
     7  O    3.677906   2.428998   4.504245   4.083177   3.861734
     8  O    2.834331   2.460182   3.893675   2.725271   2.940574
     9  H    2.360082   2.494101   3.405792   1.969714   2.517872
    10  N    2.442946   1.448920   2.653352   3.399922   2.723926
    11  H    2.149457   1.086354   2.453477   2.509023   3.060283
    12  H    2.731194   2.121795   2.984028   3.762977   2.603943
    13  H    3.246636   2.144195   3.251515   4.146268   3.665867
    14  H    7.681050   6.628243   7.942572   8.628998   7.488137
    15  H    5.753327   4.675742   5.862005   6.729530   5.765614
    16  C    7.340106   6.187290   7.725236   8.212570   7.185898
    17  N    5.679404   4.412979   5.886319   6.565947   5.815242
    18  H    6.678299   5.629147   7.149095   7.532283   6.414600
    19  O    5.841836   4.415254   6.447883   6.413952   6.016461
    20  C    6.867871   5.542899   7.199347   7.691969   6.941689
    21  H    8.258009   7.073677   8.706315   9.082220   8.090267
    22  H    5.787385   4.485813   5.871030   6.640554   6.088100
    23  C    6.800732   5.379305   7.306932   7.463119   6.939463
    24  O    7.987804   6.554254   8.540226   8.584230   8.126602
    25  H    7.722381   6.373763   7.966941   8.550588   7.864236
    26  H    8.706553   7.278892   9.193293   9.361603   8.828458
    27  Cu   4.201921   2.778052   4.652458   4.930553   4.452727
    28  Cl   4.882237   3.441186   5.076386   5.380103   5.566670
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.237545   0.000000
     8  O    1.298763   2.176099   0.000000
     9  H    1.897713   3.002734   0.959287   0.000000
    10  N    2.434275   2.753331   3.556477   3.756163   0.000000
    11  H    2.129989   2.876977   3.023009   3.014283   2.049182
    12  H    2.815789   3.049048   3.785055   4.003415   1.002201
    13  H    3.107450   3.194292   4.331692   4.578284   1.004524
    14  H    6.533202   5.684037   7.559273   8.230793   5.416163
    15  H    4.980021   4.393126   6.171126   6.697254   3.349073
    16  C    5.882245   4.915379   6.869764   7.614832   5.130551
    17  N    4.548590   3.820199   5.774903   6.376011   3.266994
    18  H    5.223297   4.312441   6.105166   6.842737   4.654783
    19  O    3.680939   2.494915   4.646079   5.496461   4.027702
    20  C    5.337410   4.353284   6.464492   7.198910   4.547360
    21  H    6.606463   5.544344   7.515636   8.321518   6.109747
    22  H    4.817977   4.194765   6.100182   6.636922   3.390681
    23  C    4.814905   3.661487   5.824132   6.658468   4.739891
    24  O    5.842808   4.634260   6.736243   7.621615   6.010927
    25  H    6.267832   5.299304   7.432393   8.151223   5.344980
    26  H    6.675953   5.486873   7.616706   8.486738   6.601155
    27  Cu   2.639236   1.931098   3.883007   4.516197   2.131737
    28  Cl   3.697066   3.337090   4.886496   5.339775   3.232702
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.953902   0.000000
    13  H    2.291661   1.740938   0.000000
    14  H    7.115325   5.012358   5.156557   0.000000
    15  H    5.036650   3.165662   2.896607   2.368380   0.000000
    16  C    6.659477   4.809135   4.930992   1.084562   2.471525
    17  N    4.649304   3.317077   2.746763   2.719884   1.009311
    18  H    6.240896   4.206794   4.665968   1.767192   2.618881
    19  O    4.614903   4.236715   3.910167   4.164252   3.517328
    20  C    5.789447   4.527590   4.128926   2.148369   2.051576
    21  H    7.529162   5.804955   5.926639   1.756675   3.527045
    22  H    4.497425   3.677326   2.619973   3.494555   1.624541
    23  C    5.561391   4.861544   4.455885   3.401244   3.245304
    24  O    6.687528   6.135589   5.726991   4.042898   4.401489
    25  H    6.499182   5.397344   4.776673   2.459719   2.593791
    26  H    7.406676   6.682720   6.235207   3.830670   4.534104
    27  Cu   3.043293   2.488201   1.992506   4.283741   2.630315
    28  Cl   2.895867   4.067631   2.601419   5.875276   3.993859
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.443442   0.000000
    18  H    1.086397   2.652178   0.000000
    19  O    3.216444   2.653247   3.076644   0.000000
    20  C    1.530724   1.465670   2.162359   2.384100   0.000000
    21  H    1.083457   3.392912   1.763842   3.604736   2.172458
    22  H    3.309781   1.003047   3.638930   3.101479   2.080689
    23  C    2.454144   2.406092   2.707860   1.222914   1.510508
    24  O    3.083092   3.609405   3.480490   2.172291   2.429371
    25  H    2.157761   2.111118   3.056399   3.199013   1.084685
    26  H    3.017385   3.844344   3.667300   3.001888   2.482736
    27  Cu   3.682958   1.970872   3.384307   1.937631   2.823773
    28  Cl   5.356404   3.206921   5.394956   3.199391   4.018783
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.182198   0.000000
    23  C    2.690690   2.878801   0.000000
    24  O    2.840459   3.996321   1.297662   0.000000
    25  H    2.525893   2.320802   2.154266   2.665043   0.000000
    26  H    2.588160   4.191714   1.906361   0.961272   2.370190
    27  Cu   4.502272   2.272979   2.659019   3.902913   3.679128
    28  Cl   6.077837   2.671448   3.736933   4.693687   4.381876
                   26         27         28
    26  H    0.000000
    27  Cu   4.544853   0.000000
    28  Cl   5.260415   2.307340   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.83D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.043972   -0.202270   -0.999426
      2          6           0        2.708870   -0.304048   -0.270281
      3          1           0        4.293164   -1.181122   -1.390924
      4          1           0        4.857200    0.090863   -0.341032
      5          1           0        3.988013    0.491191   -1.833347
      6          6           0        2.247975    1.028825    0.349011
      7          8           0        1.050960    1.270360    0.549844
      8          8           0        3.106764    1.983816    0.542035
      9          1           0        4.012851    1.726242    0.360669
     10          7           0        1.678528   -0.789612   -1.165820
     11          1           0        2.788791   -1.022424    0.540715
     12          1           0        1.513872   -0.298092   -2.023551
     13          1           0        1.101168   -1.570649   -0.909487
     14          1           0       -3.434526    0.073654   -2.729880
     15          1           0       -1.532400   -1.159057   -2.043174
     16          6           0       -3.195924    0.658384   -1.848157
     17          7           0       -1.580150   -0.991203   -1.049065
     18          1           0       -2.367738    1.322780   -2.078255
     19          8           0       -1.401338    0.892567    0.810815
     20          6           0       -2.817029   -0.284808   -0.703629
     21          1           0       -4.062357    1.256948   -1.593415
     22          1           0       -1.480836   -1.875413   -0.586016
     23          6           0       -2.541536    0.563777    0.515240
     24          8           0       -3.533880    1.057218    1.190292
     25          1           0       -3.623437   -0.986149   -0.518241
     26          1           0       -4.397011    0.732590    0.918880
     27         29           0       -0.060707   -0.168152   -0.101323
     28         17           0        0.173947   -1.802946    1.509951
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9160188      0.3307076      0.3205014
 Leave Link  202 at Tue Jul 27 01:22:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1616.3429688616 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2122
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.36%
 GePol: Cavity surface area                          =    283.246 Ang**2
 GePol: Cavity volume                                =    297.477 Ang**3
 Leave Link  301 at Tue Jul 27 01:22:46 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.00D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.68D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 01:22:46 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 01:22:47 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991467    0.130078   -0.008496   -0.000897 Ang=  14.98 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.01332383149    
 Leave Link  401 at Tue Jul 27 01:22:49 2021, MaxMem=  4294967296 cpu:        40.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13508652.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for    159.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.21D-15 for   1779    461.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    122.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.35D-13 for   1730   1168.
 E= -2747.49267596041    
 DIIS: error= 2.40D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.49267596041     IErMin= 1 ErrMin= 2.40D-02
 ErrMax= 2.40D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-01 BMatP= 7.09D-01
 IDIUse=3 WtCom= 7.60D-01 WtEn= 2.40D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=2.35D-01 MaxDP=4.48D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.30D-01    CP:  1.97D+00
 E= -2744.74967325335     Delta-E=        2.743002707061 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.11D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.49267596041     IErMin= 1 ErrMin= 2.40D-02
 ErrMax= 6.11D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.28D+01 BMatP= 7.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.974D+00 0.258D-01
 Coeff:      0.974D+00 0.258D-01
 Gap=     0.022 Goal=   None    Shift=    0.000
 Gap=     0.400 Goal=   None    Shift=    0.000
 RMSDP=2.56D-01 MaxDP=4.70D+01 DE= 2.74D+00 OVMax= 4.86D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.49D-02    CP:  7.46D-01  3.61D-01
 E= -2747.52634792743     Delta-E=       -2.776674674083 Rises=F Damp=F
 DIIS: error= 4.67D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.52634792743     IErMin= 3 ErrMin= 4.67D-03
 ErrMax= 4.67D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.14D-02 BMatP= 7.09D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-01 0.448D-01 0.926D+00
 Coeff:      0.289D-01 0.448D-01 0.926D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.77D-02 MaxDP=2.86D+00 DE=-2.78D+00 OVMax= 1.79D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.67D-03    CP:  7.47D-01  4.34D-01  1.11D+00
 E= -2747.53414845590     Delta-E=       -0.007800528466 Rises=F Damp=F
 DIIS: error= 7.07D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.53414845590     IErMin= 4 ErrMin= 7.07D-04
 ErrMax= 7.07D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.17D-03 BMatP= 8.14D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.504D-02 0.681D-02 0.176D+00 0.823D+00
 Coeff:     -0.504D-02 0.681D-02 0.176D+00 0.823D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.294 Goal=   None    Shift=    0.000
 RMSDP=1.33D-03 MaxDP=1.12D-01 DE=-7.80D-03 OVMax= 1.19D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.04D-03    CP:  7.47D-01  4.31D-01  1.10D+00  9.05D-01
 E= -2747.53470858283     Delta-E=       -0.000560126938 Rises=F Damp=F
 DIIS: error= 4.05D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.53470858283     IErMin= 5 ErrMin= 4.05D-04
 ErrMax= 4.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.10D-03 BMatP= 3.17D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-02-0.668D-03 0.390D-01 0.346D+00 0.618D+00
 Coeff:     -0.227D-02-0.668D-03 0.390D-01 0.346D+00 0.618D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.07D-03 MaxDP=1.19D-01 DE=-5.60D-04 OVMax= 3.53D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.77D-04    CP:  7.43D-01  4.35D-01  1.11D+00  9.58D-01  8.13D-01
 E= -2747.53492624749     Delta-E=       -0.000217664655 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.53492624749     IErMin= 6 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-04 BMatP= 1.10D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.866D-03-0.732D-03 0.223D-01 0.593D-01 0.196D+00 0.724D+00
 Coeff:     -0.866D-03-0.732D-03 0.223D-01 0.593D-01 0.196D+00 0.724D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=3.73D-04 MaxDP=4.08D-02 DE=-2.18D-04 OVMax= 1.89D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.25D-04    CP:  7.41D-01  4.34D-01  1.12D+00  9.65D-01  7.08D-01
                    CP:  1.30D+00
 E= -2747.53496861386     Delta-E=       -0.000042366376 Rises=F Damp=F
 DIIS: error= 1.08D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.53496861386     IErMin= 7 ErrMin= 1.08D-04
 ErrMax= 1.08D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.15D-05 BMatP= 1.53D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.961D-04-0.197D-03 0.473D-02-0.484D-01-0.799D-01 0.230D+00
 Coeff-Com:  0.894D+00
 Coeff:     -0.961D-04-0.197D-03 0.473D-02-0.484D-01-0.799D-01 0.230D+00
 Coeff:      0.894D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.296 Goal=   None    Shift=    0.000
 RMSDP=1.91D-04 MaxDP=3.73D-02 DE=-4.24D-05 OVMax= 2.33D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.66D-05    CP:  7.40D-01  4.34D-01  1.12D+00  9.62D-01  6.94D-01
                    CP:  1.41D+00  1.23D+00
 E= -2747.53499331488     Delta-E=       -0.000024701019 Rises=F Damp=F
 DIIS: error= 9.48D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.53499331488     IErMin= 8 ErrMin= 9.48D-05
 ErrMax= 9.48D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-05 BMatP= 3.15D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.875D-04 0.359D-04-0.201D-02-0.248D-01-0.622D-01-0.609D-01
 Coeff-Com:  0.342D+00 0.808D+00
 Coeff:      0.875D-04 0.359D-04-0.201D-02-0.248D-01-0.622D-01-0.609D-01
 Coeff:      0.342D+00 0.808D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.66D-05 MaxDP=5.36D-03 DE=-2.47D-05 OVMax= 1.74D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  7.39D-01  4.34D-01  1.12D+00  9.64D-01  6.92D-01
                    CP:  1.46D+00  1.34D+00  1.40D+00
 E= -2747.53500842143     Delta-E=       -0.000015106545 Rises=F Damp=F
 DIIS: error= 8.54D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.53500842143     IErMin= 9 ErrMin= 8.54D-05
 ErrMax= 8.54D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.13D-06 BMatP= 1.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.744D-04 0.748D-04-0.189D-02 0.132D-01 0.183D-01-0.106D+00
 Coeff-Com: -0.277D+00 0.136D+00 0.122D+01
 Coeff:      0.744D-04 0.748D-04-0.189D-02 0.132D-01 0.183D-01-0.106D+00
 Coeff:     -0.277D+00 0.136D+00 0.122D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.21D-05 MaxDP=5.50D-03 DE=-1.51D-05 OVMax= 2.60D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.61D-05    CP:  7.38D-01  4.34D-01  1.12D+00  9.66D-01  6.81D-01
                    CP:  1.53D+00  1.45D+00  1.82D+00  2.32D+00
 E= -2747.53502609022     Delta-E=       -0.000017668788 Rises=F Damp=F
 DIIS: error= 6.81D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.53502609022     IErMin=10 ErrMin= 6.81D-05
 ErrMax= 6.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.68D-06 BMatP= 7.13D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.522D-04-0.232D-04 0.287D-02 0.152D-01 0.478D-01 0.820D-01
 Coeff-Com: -0.244D+00-0.837D+00-0.218D+00 0.215D+01
 Coeff:     -0.522D-04-0.232D-04 0.287D-02 0.152D-01 0.478D-01 0.820D-01
 Coeff:     -0.244D+00-0.837D+00-0.218D+00 0.215D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.22D-04 MaxDP=1.09D-02 DE=-1.77D-05 OVMax= 5.44D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.74D-05    CP:  7.38D-01  4.34D-01  1.12D+00  9.67D-01  6.67D-01
                    CP:  1.59D+00  1.60D+00  2.72D+00  3.00D+00  2.63D+00
 E= -2747.53505141571     Delta-E=       -0.000025325492 Rises=F Damp=F
 DIIS: error= 3.81D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.53505141571     IErMin=11 ErrMin= 3.81D-05
 ErrMax= 3.81D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-06 BMatP= 4.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.930D-04-0.576D-04 0.148D-02 0.110D-03 0.139D-01 0.119D+00
 Coeff-Com:  0.752D-01-0.467D+00-0.927D+00 0.953D+00 0.123D+01
 Coeff:     -0.930D-04-0.576D-04 0.148D-02 0.110D-03 0.139D-01 0.119D+00
 Coeff:      0.752D-01-0.467D+00-0.927D+00 0.953D+00 0.123D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.05D-04 MaxDP=9.20D-03 DE=-2.53D-05 OVMax= 4.60D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.52D-05    CP:  7.37D-01  4.34D-01  1.12D+00  9.68D-01  6.62D-01
                    CP:  1.62D+00  1.68D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.11D+00
 E= -2747.53506253121     Delta-E=       -0.000011115503 Rises=F Damp=F
 DIIS: error= 1.71D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.53506253121     IErMin=12 ErrMin= 1.71D-05
 ErrMax= 1.71D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.26D-07 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.244D-04-0.167D-04-0.154D-02-0.487D-02-0.117D-01 0.194D-01
 Coeff-Com:  0.128D+00 0.176D+00-0.261D+00-0.535D+00 0.426D+00 0.106D+01
 Coeff:     -0.244D-04-0.167D-04-0.154D-02-0.487D-02-0.117D-01 0.194D-01
 Coeff:      0.128D+00 0.176D+00-0.261D+00-0.535D+00 0.426D+00 0.106D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.58D-05 MaxDP=7.12D-03 DE=-1.11D-05 OVMax= 2.28D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  7.37D-01  4.34D-01  1.12D+00  9.71D-01  6.59D-01
                    CP:  1.65D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.66D+00  1.61D+00
 E= -2747.53506468259     Delta-E=       -0.000002151382 Rises=F Damp=F
 DIIS: error= 8.43D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.53506468259     IErMin=13 ErrMin= 8.43D-06
 ErrMax= 8.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.77D-07 BMatP= 7.26D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.118D-04 0.472D-05-0.127D-02-0.210D-02-0.779D-02-0.158D-01
 Coeff-Com:  0.395D-01 0.177D+00 0.927D-01-0.446D+00-0.977D-01 0.470D+00
 Coeff-Com:  0.791D+00
 Coeff:      0.118D-04 0.472D-05-0.127D-02-0.210D-02-0.779D-02-0.158D-01
 Coeff:      0.395D-01 0.177D+00 0.927D-01-0.446D+00-0.977D-01 0.470D+00
 Coeff:      0.791D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=2.06D-03 DE=-2.15D-06 OVMax= 7.19D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.72D-06    CP:  7.37D-01  4.34D-01  1.12D+00  9.72D-01  6.60D-01
                    CP:  1.67D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.81D+00  1.79D+00  1.27D+00
 E= -2747.53506493621     Delta-E=       -0.000000253616 Rises=F Damp=F
 DIIS: error= 5.13D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.53506493621     IErMin=14 ErrMin= 5.13D-06
 ErrMax= 5.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.66D-08 BMatP= 1.77D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D-05 0.457D-05-0.172D-03 0.230D-03 0.185D-03-0.641D-02
 Coeff-Com: -0.116D-01 0.113D-01 0.686D-01-0.224D-01-0.101D+00-0.583D-01
 Coeff-Com:  0.237D+00 0.882D+00
 Coeff:      0.838D-05 0.457D-05-0.172D-03 0.230D-03 0.185D-03-0.641D-02
 Coeff:     -0.116D-01 0.113D-01 0.686D-01-0.224D-01-0.101D+00-0.583D-01
 Coeff:      0.237D+00 0.882D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.91D-06 MaxDP=7.95D-04 DE=-2.54D-07 OVMax= 2.67D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.82D-06    CP:  7.37D-01  4.34D-01  1.12D+00  9.72D-01  6.62D-01
                    CP:  1.67D+00  1.76D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.84D+00  1.85D+00  1.35D+00  1.75D+00
 E= -2747.53506500730     Delta-E=       -0.000000071092 Rises=F Damp=F
 DIIS: error= 4.57D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.53506500730     IErMin=15 ErrMin= 4.57D-06
 ErrMax= 4.57D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-08 BMatP= 4.66D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.948D-06-0.139D-06 0.327D-03 0.639D-03 0.215D-02 0.295D-02
 Coeff-Com: -0.151D-01-0.498D-01-0.765D-02 0.125D+00 0.276D-02-0.152D+00
 Coeff-Com: -0.173D+00 0.213D+00 0.105D+01
 Coeff:     -0.948D-06-0.139D-06 0.327D-03 0.639D-03 0.215D-02 0.295D-02
 Coeff:     -0.151D-01-0.498D-01-0.765D-02 0.125D+00 0.276D-02-0.152D+00
 Coeff:     -0.173D+00 0.213D+00 0.105D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=5.00D-06 MaxDP=7.01D-04 DE=-7.11D-08 OVMax= 1.99D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.72D-06    CP:  7.37D-01  4.34D-01  1.12D+00  9.72D-01  6.63D-01
                    CP:  1.68D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.85D+00  1.89D+00  1.42D+00  2.33D+00  1.71D+00
 E= -2747.53506506716     Delta-E=       -0.000000059856 Rises=F Damp=F
 DIIS: error= 4.22D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.53506506716     IErMin=16 ErrMin= 4.22D-06
 ErrMax= 4.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D-08 BMatP= 2.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.355D-05-0.123D-05 0.220D-03-0.726D-04-0.138D-03 0.378D-02
 Coeff-Com:  0.260D-02-0.149D-01-0.341D-01 0.332D-01 0.522D-01 0.308D-02
 Coeff-Com: -0.160D+00-0.427D+00 0.250D+00 0.129D+01
 Coeff:     -0.355D-05-0.123D-05 0.220D-03-0.726D-04-0.138D-03 0.378D-02
 Coeff:      0.260D-02-0.149D-01-0.341D-01 0.332D-01 0.522D-01 0.308D-02
 Coeff:     -0.160D+00-0.427D+00 0.250D+00 0.129D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.02D-06 MaxDP=8.21D-04 DE=-5.99D-08 OVMax= 2.37D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.43D-06    CP:  7.37D-01  4.34D-01  1.12D+00  9.72D-01  6.63D-01
                    CP:  1.68D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.86D+00  1.92D+00  1.51D+00  2.81D+00  2.32D+00
                    CP:  2.52D+00
 E= -2747.53506513488     Delta-E=       -0.000000067726 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.53506513488     IErMin=17 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-08 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.607D-06-0.124D-05-0.476D-03-0.463D-03-0.247D-02-0.377D-02
 Coeff-Com:  0.183D-01 0.651D-01 0.211D-01-0.168D+00-0.165D-01 0.192D+00
 Coeff-Com:  0.240D+00-0.253D+00-0.139D+01-0.235D+00 0.253D+01
 Coeff:     -0.607D-06-0.124D-05-0.476D-03-0.463D-03-0.247D-02-0.377D-02
 Coeff:      0.183D-01 0.651D-01 0.211D-01-0.168D+00-0.165D-01 0.192D+00
 Coeff:      0.240D+00-0.253D+00-0.139D+01-0.235D+00 0.253D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.21D-05 MaxDP=1.09D-03 DE=-6.77D-08 OVMax= 5.70D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.97D-06    CP:  7.37D-01  4.34D-01  1.12D+00  9.72D-01  6.63D-01
                    CP:  1.68D+00  1.78D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.91D+00  2.00D+00  1.72D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -2747.53506525043     Delta-E=       -0.000000115544 Rises=F Damp=F
 DIIS: error= 2.08D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.53506525043     IErMin=18 ErrMin= 2.08D-06
 ErrMax= 2.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.11D-09 BMatP= 1.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-05 0.104D-05-0.249D-03 0.511D-04-0.107D-03-0.277D-02
 Coeff-Com:  0.399D-03 0.144D-01 0.265D-01-0.408D-01-0.343D-01 0.204D-01
 Coeff-Com:  0.131D+00 0.248D+00-0.266D+00-0.956D+00 0.258D+00 0.160D+01
 Coeff:      0.141D-05 0.104D-05-0.249D-03 0.511D-04-0.107D-03-0.277D-02
 Coeff:      0.399D-03 0.144D-01 0.265D-01-0.408D-01-0.343D-01 0.204D-01
 Coeff:      0.131D+00 0.248D+00-0.266D+00-0.956D+00 0.258D+00 0.160D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.09D-05 MaxDP=1.18D-03 DE=-1.16D-07 OVMax= 4.88D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  7.37D-01  4.34D-01  1.12D+00  9.72D-01  6.62D-01
                    CP:  1.68D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  2.06D+00  1.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.03D+00
 E= -2747.53506529663     Delta-E=       -0.000000046207 Rises=F Damp=F
 DIIS: error= 8.32D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.53506529663     IErMin=19 ErrMin= 8.32D-07
 ErrMax= 8.32D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-09 BMatP= 5.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.843D-06 0.287D-06 0.984D-04 0.914D-04 0.650D-03 0.936D-03
 Coeff-Com: -0.513D-02-0.186D-01-0.239D-02 0.442D-01 0.836D-03-0.537D-01
 Coeff-Com: -0.497D-01 0.123D+00 0.385D+00-0.139D+00-0.729D+00 0.362D+00
 Coeff-Com:  0.108D+01
 Coeff:      0.843D-06 0.287D-06 0.984D-04 0.914D-04 0.650D-03 0.936D-03
 Coeff:     -0.513D-02-0.186D-01-0.239D-02 0.442D-01 0.836D-03-0.537D-01
 Coeff:     -0.497D-01 0.123D+00 0.385D+00-0.139D+00-0.729D+00 0.362D+00
 Coeff:      0.108D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.99D-06 MaxDP=4.02D-04 DE=-4.62D-08 OVMax= 1.72D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  6.91D-07    CP:  7.37D-01  4.34D-01  1.12D+00  9.73D-01  6.62D-01
                    CP:  1.68D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.97D+00  2.08D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.38D+00  1.41D+00
 E= -2747.53506530178     Delta-E=       -0.000000005142 Rises=F Damp=F
 DIIS: error= 3.83D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53506530178     IErMin=20 ErrMin= 3.83D-07
 ErrMax= 3.83D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-10 BMatP= 1.05D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-06-0.950D-07 0.694D-04 0.165D-04 0.116D-03 0.635D-03
 Coeff-Com: -0.117D-02-0.567D-02-0.490D-02 0.152D-01 0.580D-02-0.133D-01
 Coeff-Com: -0.335D-01-0.245D-01 0.117D+00 0.157D+00-0.172D+00-0.259D+00
 Coeff-Com:  0.191D+00 0.103D+01
 Coeff:     -0.110D-06-0.950D-07 0.694D-04 0.165D-04 0.116D-03 0.635D-03
 Coeff:     -0.117D-02-0.567D-02-0.490D-02 0.152D-01 0.580D-02-0.133D-01
 Coeff:     -0.335D-01-0.245D-01 0.117D+00 0.157D+00-0.172D+00-0.259D+00
 Coeff:      0.191D+00 0.103D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.08D-04 DE=-5.14D-09 OVMax= 4.41D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.53506530252     Delta-E=       -0.000000000749 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53506530252     IErMin=20 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.13D-11 BMatP= 2.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-06 0.239D-05-0.407D-05-0.816D-04-0.127D-04 0.603D-03
 Coeff-Com:  0.204D-02-0.573D-03-0.420D-02 0.905D-03 0.606D-02 0.390D-03
 Coeff-Com: -0.282D-01-0.415D-01 0.657D-01 0.935D-01-0.136D+00-0.151D+00
 Coeff-Com:  0.261D+00 0.932D+00
 Coeff:     -0.237D-06 0.239D-05-0.407D-05-0.816D-04-0.127D-04 0.603D-03
 Coeff:      0.204D-02-0.573D-03-0.420D-02 0.905D-03 0.606D-02 0.390D-03
 Coeff:     -0.282D-01-0.415D-01 0.657D-01 0.935D-01-0.136D+00-0.151D+00
 Coeff:      0.261D+00 0.932D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.54D-07 MaxDP=2.80D-05 DE=-7.49D-10 OVMax= 1.02D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.54D-07    CP:  1.00D+00
 E= -2747.53506530264     Delta-E=       -0.000000000118 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53506530264     IErMin=20 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.27D-11 BMatP= 9.13D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.339D-04-0.127D-04-0.788D-04-0.312D-03 0.716D-03 0.313D-02
 Coeff-Com:  0.219D-02-0.828D-02-0.242D-02 0.794D-02 0.161D-01 0.439D-02
 Coeff-Com: -0.650D-01-0.586D-01 0.104D+00 0.896D-01-0.124D+00-0.430D+00
 Coeff-Com:  0.212D+00 0.125D+01
 Coeff:     -0.339D-04-0.127D-04-0.788D-04-0.312D-03 0.716D-03 0.313D-02
 Coeff:      0.219D-02-0.828D-02-0.242D-02 0.794D-02 0.161D-01 0.439D-02
 Coeff:     -0.650D-01-0.586D-01 0.104D+00 0.896D-01-0.124D+00-0.430D+00
 Coeff:      0.212D+00 0.125D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.04D-07 MaxDP=3.34D-05 DE=-1.18D-10 OVMax= 9.12D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.08D-07    CP:  1.00D+00  1.65D+00
 E= -2747.53506530283     Delta-E=       -0.000000000183 Rises=F Damp=F
 DIIS: error= 1.60D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53506530283     IErMin=20 ErrMin= 1.60D-07
 ErrMax= 1.60D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-11 BMatP= 5.27D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-06 0.424D-04 0.251D-04-0.322D-03-0.139D-02 0.662D-04
 Coeff-Com:  0.277D-02-0.192D-04-0.364D-02-0.159D-02 0.145D-01 0.316D-01
 Coeff-Com: -0.341D-01-0.633D-01 0.685D-01 0.102D+00-0.785D-01-0.562D+00
 Coeff-Com: -0.248D+00 0.177D+01
 Coeff:     -0.239D-06 0.424D-04 0.251D-04-0.322D-03-0.139D-02 0.662D-04
 Coeff:      0.277D-02-0.192D-04-0.364D-02-0.159D-02 0.145D-01 0.316D-01
 Coeff:     -0.341D-01-0.633D-01 0.685D-01 0.102D+00-0.785D-01-0.562D+00
 Coeff:     -0.248D+00 0.177D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.84D-07 MaxDP=2.74D-05 DE=-1.83D-10 OVMax= 1.24D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.88D+00  1.88D+00
 E= -2747.53506530302     Delta-E=       -0.000000000198 Rises=F Damp=F
 DIIS: error= 1.05D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53506530302     IErMin=20 ErrMin= 1.05D-07
 ErrMax= 1.05D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.44D-11 BMatP= 2.79D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-06-0.338D-04-0.115D-03-0.169D-03 0.241D-03 0.416D-03
 Coeff-Com: -0.180D-03-0.949D-03-0.540D-03 0.408D-02 0.128D-01-0.661D-02
 Coeff-Com: -0.256D-01 0.610D-02 0.517D-01 0.749D-01-0.214D+00-0.462D+00
 Coeff-Com:  0.465D+00 0.109D+01
 Coeff:      0.292D-06-0.338D-04-0.115D-03-0.169D-03 0.241D-03 0.416D-03
 Coeff:     -0.180D-03-0.949D-03-0.540D-03 0.408D-02 0.128D-01-0.661D-02
 Coeff:     -0.256D-01 0.610D-02 0.517D-01 0.749D-01-0.214D+00-0.462D+00
 Coeff:      0.465D+00 0.109D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.19D-07 MaxDP=1.91D-05 DE=-1.98D-10 OVMax= 7.90D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.15D-08    CP:  1.00D+00  1.98D+00  2.18D+00  1.59D+00
 E= -2747.53506530295     Delta-E=        0.000000000073 Rises=F Damp=F
 DIIS: error= 7.07D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.53506530302     IErMin=20 ErrMin= 7.07D-08
 ErrMax= 7.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.88D-12 BMatP= 1.44D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-04-0.740D-05 0.458D-03 0.264D-03-0.849D-03-0.332D-03
 Coeff-Com:  0.930D-03 0.737D-03-0.415D-02-0.131D-01 0.121D-01 0.295D-01
 Coeff-Com: -0.327D-01-0.533D-01 0.469D-01 0.348D+00 0.107D+00-0.123D+01
 Coeff-Com:  0.226D+00 0.156D+01
 Coeff:     -0.198D-04-0.740D-05 0.458D-03 0.264D-03-0.849D-03-0.332D-03
 Coeff:      0.930D-03 0.737D-03-0.415D-02-0.131D-01 0.121D-01 0.295D-01
 Coeff:     -0.327D-01-0.533D-01 0.469D-01 0.348D+00 0.107D+00-0.123D+01
 Coeff:      0.226D+00 0.156D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.53D-07 MaxDP=1.79D-05 DE= 7.28D-11 OVMax= 9.40D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.31D-08    CP:  1.00D+00  2.09D+00  2.31D+00  1.97D+00  3.00D+00
 E= -2747.53506530291     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 3.20D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.53506530302     IErMin=20 ErrMin= 3.20D-08
 ErrMax= 3.20D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.77D-12 BMatP= 7.88D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.124D-03 0.425D-03-0.644D-04-0.878D-03 0.903D-04 0.116D-02
 Coeff-Com: -0.590D-04-0.613D-02-0.110D-01 0.148D-01 0.232D-01-0.246D-01
 Coeff-Com: -0.420D-01 0.719D-02 0.210D+00 0.197D+00-0.569D+00-0.385D+00
 Coeff-Com:  0.386D+00 0.120D+01
 Coeff:      0.124D-03 0.425D-03-0.644D-04-0.878D-03 0.903D-04 0.116D-02
 Coeff:     -0.590D-04-0.613D-02-0.110D-01 0.148D-01 0.232D-01-0.246D-01
 Coeff:     -0.420D-01 0.719D-02 0.210D+00 0.197D+00-0.569D+00-0.385D+00
 Coeff:      0.386D+00 0.120D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.49D-08 MaxDP=1.09D-05 DE= 4.18D-11 OVMax= 5.41D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.30D-08    CP:  1.00D+00  2.16D+00  2.30D+00  2.23D+00  3.00D+00
                    CP:  1.23D+00
 E= -2747.53506530305     Delta-E=       -0.000000000136 Rises=F Damp=F
 DIIS: error= 1.25D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.53506530305     IErMin=20 ErrMin= 1.25D-08
 ErrMax= 1.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.35D-13 BMatP= 2.77D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-03-0.802D-04 0.296D-03 0.874D-04-0.180D-03 0.113D-03
 Coeff-Com:  0.239D-02 0.362D-02-0.744D-02-0.937D-02 0.166D-01 0.178D-01
 Coeff-Com: -0.303D-01-0.122D+00-0.123D-01 0.436D+00-0.122D+00-0.560D+00
 Coeff-Com:  0.537D-01 0.133D+01
 Coeff:     -0.193D-03-0.802D-04 0.296D-03 0.874D-04-0.180D-03 0.113D-03
 Coeff:      0.239D-02 0.362D-02-0.744D-02-0.937D-02 0.166D-01 0.178D-01
 Coeff:     -0.303D-01-0.122D+00-0.123D-01 0.436D+00-0.122D+00-0.560D+00
 Coeff:      0.537D-01 0.133D+01
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.40D-08 MaxDP=6.03D-06 DE=-1.36D-10 OVMax= 2.49D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.50D-08    CP:  1.00D+00  2.24D+00  2.40D+00  2.32D+00  3.00D+00
                    CP:  1.13D+00  1.09D+00
 E= -2747.53506530303     Delta-E=        0.000000000017 Rises=F Damp=F
 DIIS: error= 2.86D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.53506530305     IErMin=20 ErrMin= 2.86D-09
 ErrMax= 2.86D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.74D-14 BMatP= 6.35D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-04-0.288D-04-0.265D-04 0.292D-04 0.262D-03 0.990D-03
 Coeff-Com:  0.306D-03-0.343D-02-0.149D-02 0.600D-02 0.411D-02-0.126D-01
 Coeff-Com: -0.333D-01-0.492D-03 0.122D+00-0.185D-01-0.158D+00-0.507D-01
 Coeff-Com:  0.322D+00 0.823D+00
 Coeff:      0.106D-04-0.288D-04-0.265D-04 0.292D-04 0.262D-03 0.990D-03
 Coeff:      0.306D-03-0.343D-02-0.149D-02 0.600D-02 0.411D-02-0.126D-01
 Coeff:     -0.333D-01-0.492D-03 0.122D+00-0.185D-01-0.158D+00-0.507D-01
 Coeff:      0.322D+00 0.823D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=2.75D-06 DE= 1.73D-11 OVMax= 3.24D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.89D-09    CP:  1.00D+00  2.27D+00  2.45D+00  2.29D+00  3.00D+00
                    CP:  1.15D+00  1.03D+00  1.13D+00
 E= -2747.53506530300     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 1.65D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.53506530305     IErMin=20 ErrMin= 1.65D-09
 ErrMax= 1.65D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-14 BMatP= 8.74D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.286D-05-0.671D-05-0.112D-04 0.320D-04 0.195D-03 0.769D-04
 Coeff-Com: -0.739D-03-0.755D-04 0.844D-03 0.906D-03-0.777D-03-0.512D-02
 Coeff-Com: -0.794D-02 0.152D-01 0.243D-01-0.820D-02-0.554D-01-0.650D-01
 Coeff-Com:  0.304D+00 0.798D+00
 Coeff:      0.286D-05-0.671D-05-0.112D-04 0.320D-04 0.195D-03 0.769D-04
 Coeff:     -0.739D-03-0.755D-04 0.844D-03 0.906D-03-0.777D-03-0.512D-02
 Coeff:     -0.794D-02 0.152D-01 0.243D-01-0.820D-02-0.554D-01-0.650D-01
 Coeff:      0.304D+00 0.798D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=1.95D-06 DE= 2.91D-11 OVMax= 1.03D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.92D-09    CP:  1.00D+00  2.28D+00  2.48D+00  2.30D+00  3.00D+00
                    CP:  1.09D+00  9.51D-01  1.34D+00  1.06D+00
 E= -2747.53506530304     Delta-E=       -0.000000000041 Rises=F Damp=F
 DIIS: error= 6.21D-10 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.53506530305     IErMin=20 ErrMin= 6.21D-10
 ErrMax= 6.21D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.07D-15 BMatP= 2.01D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04-0.135D-06-0.716D-04-0.272D-03-0.140D-03 0.852D-03
 Coeff-Com:  0.620D-03-0.170D-02-0.135D-02 0.321D-02 0.984D-02-0.105D-03
 Coeff-Com: -0.334D-01 0.827D-02 0.412D-01 0.193D-02-0.997D-01-0.354D-01
 Coeff-Com:  0.196D+00 0.910D+00
 Coeff:      0.101D-04-0.135D-06-0.716D-04-0.272D-03-0.140D-03 0.852D-03
 Coeff:      0.620D-03-0.170D-02-0.135D-02 0.321D-02 0.984D-02-0.105D-03
 Coeff:     -0.334D-01 0.827D-02 0.412D-01 0.193D-02-0.997D-01-0.354D-01
 Coeff:      0.196D+00 0.910D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=3.85D-09 MaxDP=8.05D-07 DE=-4.09D-11 OVMax= 3.76D-08

 Error on total polarization charges =  0.01399
 SCF Done:  E(UBHandHLYP) =  -2747.53506530     A.U. after   30 cycles
            NFock= 30  Conv=0.38D-08     -V/T= 2.0029
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 2.739469721405D+03 PE=-9.739498234764D+03 EE= 2.636150479194D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7528,   after     0.7500
 Leave Link  502 at Tue Jul 27 01:27:25 2021, MaxMem=  4294967296 cpu:      4381.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.14081867D+03


 **** Warning!!: The largest beta MO coefficient is  0.13847490D+03

 Leave Link  801 at Tue Jul 27 01:27:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 01:27:25 2021, MaxMem=  4294967296 cpu:         7.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 01:27:25 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     228
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 01:31:57 2021, MaxMem=  4294967296 cpu:      4327.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.25D+02 1.88D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 6.35D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.79D-01 6.57D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.31D-03 3.97D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-05 7.38D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.74D-07 5.08D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.38D-09 4.16D-06.
     36 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 2.45D-11 2.60D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.99D-13 3.00D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.96D-15 4.01D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.60D-15 3.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   632 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.60 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 01:49:58 2021, MaxMem=  4294967296 cpu:     17295.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     228
 Leave Link  701 at Tue Jul 27 01:50:06 2021, MaxMem=  4294967296 cpu:       134.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 01:50:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 01:53:48 2021, MaxMem=  4294967296 cpu:      3547.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-8.92491395D-01 1.02306570D-01-4.83134891D+00
 Polarizability= 1.84983964D+02 6.20456954D-01 1.40417145D+02
                -2.23395099D+00 2.44350558D+00 1.41387833D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000443612    0.000163176   -0.000615171
      2        6          -0.004339160   -0.000319092    0.005088288
      3        1          -0.000073426   -0.000035867   -0.000272749
      4        1          -0.000370864    0.000052895   -0.000383926
      5        1           0.000087550    0.000648929   -0.000130469
      6        6           0.014187295   -0.004737176    0.012685786
      7        8          -0.032924251    0.021306228    0.007335933
      8        8           0.000620484    0.000531066   -0.009215443
      9        1          -0.000204652    0.000244478    0.000238234
     10        7           0.027719552    0.004657608   -0.013990771
     11        1           0.001509568    0.001950629   -0.000991928
     12        1          -0.008721217   -0.005000224    0.004463229
     13        1          -0.026982972   -0.002411364    0.009610576
     14        1           0.000187730   -0.000175020   -0.000249396
     15        1          -0.000505292    0.000849246    0.000279701
     16        6           0.000464009   -0.000331682    0.000456965
     17        7          -0.001451765   -0.002423471    0.005157511
     18        1           0.000534467   -0.000614810   -0.000226908
     19        8           0.015881658   -0.014000192   -0.007839242
     20        6          -0.000130334   -0.001780669    0.002938823
     21        1           0.000196955   -0.000508342   -0.000006384
     22        1           0.001116383   -0.014297766   -0.007230270
     23        6           0.004816102    0.003337647    0.003893097
     24        8           0.001827159   -0.000738921   -0.003595286
     25        1           0.000710688    0.000713887   -0.001672679
     26        1          -0.000578636    0.000353712    0.000260850
     27       29           0.018083932    0.016779527    0.008885492
     28       17          -0.011217351   -0.004214434   -0.014873862
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.032924251 RMS     0.008443297
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 01:53:48 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.018941712 RMS     0.003332641
 Search for a local minimum.
 Step number  21 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .33326D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.34D-02 DEPred=-4.52D-02 R= 9.60D-01
 TightC=F SS=  1.41D+00  RLast= 1.21D+00 DXNew= 1.6095D+00 3.6160D+00
 Trust test= 9.60D-01 RLast= 1.21D+00 DXMaxT set to 1.61D+00
 ITU=  1  0 -1  1  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1
 ITU=  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00605   0.00000   0.00072   0.00173   0.00233
     Eigenvalues ---    0.00259   0.00325   0.00369   0.00440   0.00764
     Eigenvalues ---    0.00819   0.01139   0.01413   0.01712   0.01974
     Eigenvalues ---    0.02228   0.02430   0.02734   0.02950   0.03486
     Eigenvalues ---    0.03798   0.04124   0.04187   0.04441   0.04540
     Eigenvalues ---    0.04735   0.04781   0.04802   0.04885   0.04942
     Eigenvalues ---    0.05285   0.05438   0.05897   0.06327   0.07737
     Eigenvalues ---    0.08038   0.08962   0.10022   0.11729   0.12304
     Eigenvalues ---    0.13046   0.13344   0.13430   0.14241   0.14833
     Eigenvalues ---    0.16042   0.16350   0.16971   0.16997   0.17343
     Eigenvalues ---    0.18018   0.19529   0.22045   0.24434   0.25199
     Eigenvalues ---    0.28895   0.29436   0.31881   0.32742   0.33267
     Eigenvalues ---    0.35762   0.36101   0.36218   0.36288   0.36554
     Eigenvalues ---    0.36704   0.37067   0.37181   0.40728   0.45515
     Eigenvalues ---    0.46415   0.48077   0.50167   0.52607   0.55335
     Eigenvalues ---    0.56016   0.64671   0.82175
 Eigenvalue     1 is  -6.05D-03 should be greater than     0.000000 Eigenvector:
                          D26       D20       D23       R16       D22
   1                    0.40077   0.38341   0.38260   0.33018  -0.28568
                          D19       D25       R17       A24       D52
   1                   -0.28487  -0.26751  -0.25269  -0.20327   0.08527
 Eigenvalue     2 is  -3.69D-06 should be greater than     0.000000 Eigenvector:
                          D85       D41       D36       D84       D48
   1                    0.72182   0.36243   0.33545  -0.29309   0.13333
                          D74       D53       D75       A65       A53
   1                    0.13218   0.12665   0.10156  -0.09949  -0.09716
 RFO step:  Lambda=-2.82836641D-02 EMin=-6.05160839D-03
 Quartic linear search produced a step of  0.72917.
 Iteration  1 RMS(Cart)=  0.05591024 RMS(Int)=  0.06487165
 Iteration  2 RMS(Cart)=  0.02753378 RMS(Int)=  0.03187053
 Iteration  3 RMS(Cart)=  0.01588500 RMS(Int)=  0.01947056
 Iteration  4 RMS(Cart)=  0.00127444 RMS(Int)=  0.01942439
 Iteration  5 RMS(Cart)=  0.00008021 RMS(Int)=  0.01942424
 Iteration  6 RMS(Cart)=  0.00000866 RMS(Int)=  0.01942423
 Iteration  7 RMS(Cart)=  0.00000098 RMS(Int)=  0.01942423
 ITry= 1 IFail=0 DXMaxC= 4.15D-01 DCOld= 1.00D+10 DXMaxT= 1.61D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88114  -0.00004   0.00064  -0.00318  -0.00254   2.87860
    R2        2.04712   0.00005   0.00090   0.00062   0.00152   2.04864
    R3        2.05342   0.00029  -0.00040   0.00103   0.00063   2.05405
    R4        2.05228   0.00000  -0.00014   0.00001  -0.00014   2.05215
    R5        2.91073  -0.00167  -0.00557  -0.01862  -0.01261   2.89812
    R6        2.73806   0.00234  -0.00432   0.00924   0.01291   2.75097
    R7        2.05291  -0.00004  -0.00070   0.00151   0.00081   2.05373
    R8        2.33862  -0.01682   0.01941  -0.05343  -0.03055   2.30808
    R9        2.45431  -0.00131  -0.00455   0.00688   0.00232   2.45663
   R10        4.98743   0.00107   0.05144   0.01745   0.06101   5.04845
   R11        4.71471   0.01862   0.28682   0.09764   0.38009   5.09480
   R12        3.64925   0.00338  -0.00447   0.06500   0.06362   3.71287
   R13        1.81279   0.00034   0.00062  -0.00030   0.00031   1.81310
   R14        1.89389   0.00111  -0.00158   0.00200   0.00043   1.89431
   R15        1.89828  -0.00082  -0.00804  -0.01147   0.01417   1.91245
   R16        4.02840   0.00044   0.02935  -0.27962  -0.25126   3.77714
   R17        3.76529   0.01426   0.21708   0.35693   0.55448   4.31977
   R18        2.04953  -0.00004   0.00028  -0.00041  -0.00014   2.04939
   R19        1.90732  -0.00003   0.00315  -0.00318  -0.00003   1.90729
   R20        2.05299  -0.00072   0.00074  -0.00229  -0.00155   2.05144
   R21        2.89265   0.00076  -0.00007   0.00001  -0.00007   2.89258
   R22        2.04744   0.00022   0.00118  -0.00027   0.00091   2.04834
   R23        2.76972   0.00398  -0.01803   0.01821  -0.00271   2.76701
   R24        1.89548   0.00381  -0.00281   0.01993   0.01733   1.91282
   R25        2.31097   0.00201  -0.00176  -0.00109  -0.00527   2.30571
   R26        3.66159   0.00621   0.09797  -0.04078   0.06485   3.72644
   R27        2.85445   0.00440  -0.02507   0.02529  -0.00638   2.84807
   R28        2.04976   0.00035   0.00069   0.00103   0.00173   2.05148
   R29        4.29531   0.01543   0.12688   0.04022   0.17026   4.46556
   R30        2.45222   0.00282   0.00072   0.00465   0.00537   2.45759
   R31        1.81654  -0.00057  -0.00091   0.00006  -0.00085   1.81569
   R32        4.36024   0.01894   0.19012   0.01459   0.20471   4.56495
    A1        1.89015  -0.00023  -0.00155   0.00628   0.00470   1.89485
    A2        1.96449  -0.00029   0.00001  -0.00935  -0.00933   1.95515
    A3        1.94414   0.00039   0.00526   0.00068   0.00591   1.95006
    A4        1.86562  -0.00003  -0.00267  -0.00127  -0.00395   1.86168
    A5        1.88738   0.00025   0.00185   0.00150   0.00331   1.89069
    A6        1.90876  -0.00009  -0.00310   0.00251  -0.00058   1.90818
    A7        1.97855  -0.00109   0.00556   0.00517   0.01329   1.99184
    A8        1.92783   0.00115   0.02159   0.03781   0.05600   1.98383
    A9        1.91425  -0.00030  -0.00611  -0.00228  -0.00580   1.90846
   A10        1.90256   0.00046  -0.01877  -0.03403  -0.04552   1.85705
   A11        1.86930  -0.00022  -0.00476  -0.00221  -0.01411   1.85519
   A12        1.86724   0.00001   0.00159  -0.00654  -0.00865   1.85858
   A13        2.12183  -0.00139  -0.00021  -0.01954  -0.01977   2.10206
   A14        2.09230   0.00022   0.01933  -0.00650   0.01758   2.10988
   A15        1.37014   0.00028   0.02034  -0.03350  -0.01816   1.35198
   A16        2.06230   0.00128  -0.01971   0.02934   0.00480   2.06710
   A17        2.78549  -0.00028  -0.04282   0.05047   0.00856   2.79405
   A18        2.78804   0.00491   0.00648  -0.03487  -0.03790   2.75014
   A19        1.98126   0.00031   0.00289  -0.00144   0.00145   1.98271
   A20        2.07311  -0.00067   0.01153   0.00742  -0.05017   2.02293
   A21        2.10780   0.00102   0.01844  -0.03133  -0.13346   1.97434
   A22        1.74553  -0.00042   0.03536   0.07295   0.10307   1.84860
   A23        2.10052   0.00029   0.01044   0.06223  -0.10261   1.99791
   A24        1.72172   0.00326   0.04753   0.19188   0.22937   1.95109
   A25        1.90206   0.00001   0.00263   0.00011   0.00274   1.90480
   A26        1.90722  -0.00029  -0.00103  -0.00076  -0.00180   1.90542
   A27        1.88922  -0.00018  -0.00346  -0.00017  -0.00365   1.88557
   A28        1.92463   0.00072   0.00108   0.00085   0.00193   1.92656
   A29        1.89818  -0.00016   0.00289  -0.00086   0.00203   1.90021
   A30        1.94180  -0.00011  -0.00205   0.00080  -0.00126   1.94055
   A31        1.93073   0.00134  -0.04215   0.02771  -0.01825   1.91248
   A32        1.87906   0.00009   0.00571  -0.01893  -0.01281   1.86625
   A33        1.98189  -0.00049   0.05650  -0.05904   0.00202   1.98392
   A34        1.96507   0.00319   0.01554   0.00251   0.02422   1.98928
   A35        1.90671   0.00083  -0.01905   0.02867   0.01053   1.91724
   A36        1.87793   0.00163   0.00788  -0.00231   0.00777   1.88570
   A37        1.92003  -0.00087  -0.00189  -0.00393  -0.00651   1.91352
   A38        1.88286  -0.00054   0.01186  -0.01220  -0.00379   1.87907
   A39        1.93483   0.00042   0.01528  -0.01053   0.00572   1.94055
   A40        1.94005  -0.00139  -0.01446   0.00104  -0.01334   1.92672
   A41        1.04510   0.00310   0.03968  -0.09641  -0.05185   0.99324
   A42        2.11311   0.00129   0.03416  -0.03505  -0.00214   2.11097
   A43        2.07719  -0.00046  -0.00866   0.01241   0.00401   2.08119
   A44        2.08739  -0.00063  -0.02288   0.02300   0.00053   2.08791
   A45        1.99473  -0.00082   0.00493  -0.01582  -0.01089   1.98384
   A46        1.05150   0.00011  -0.02193   0.00510  -0.01085   1.04065
   A47        1.44885  -0.00036  -0.03164  -0.00038  -0.05700   1.39185
   A48        1.85109  -0.00023   0.07577   0.01602   0.09098   1.94206
   A49        2.74810   0.00442  -0.07098  -0.00644  -0.07640   2.67170
   A50        1.68426   0.00085  -0.03177   0.01564  -0.01946   1.66480
   A51        1.48657  -0.00440  -0.02388  -0.00756  -0.02253   1.46404
   A52        1.90226  -0.00516  -0.03684  -0.01283  -0.07232   1.82994
   A53        3.00801   0.00084   0.02506   0.03965  -0.01598   2.99204
   A54        1.80675  -0.00002  -0.02067   0.00849  -0.01373   1.79302
   A55        2.85482  -0.00028   0.05849   0.02379   0.09151   2.94633
   A56        1.75615   0.00373  -0.02342  -0.02594  -0.05197   1.70418
   A57        1.63002  -0.00116  -0.05327   0.01629  -0.04664   1.58338
   A58        1.31723   0.00464  -0.02823  -0.01914  -0.01606   1.30116
   A59        1.29244  -0.00107  -0.04615  -0.02046  -0.05293   1.23951
   A60        1.65016  -0.00378  -0.02392   0.00061  -0.03131   1.61885
   A61        1.70065   0.00184   0.01763  -0.02839  -0.00942   1.69123
   A62        1.24536   0.00078  -0.05078   0.01208  -0.04327   1.20208
   A63        2.87315   0.00038  -0.05048   0.01168  -0.03201   2.84113
   A64        3.29993  -0.00059   0.04413   0.01564   0.03397   3.33391
   A65        3.40715  -0.00080  -0.07692   0.03939  -0.03615   3.37100
   A66        3.26929  -0.00088   0.02449   0.04587   0.06188   3.33118
    D1        3.13112  -0.00070  -0.00226   0.00699  -0.00046   3.13066
    D2       -1.01106  -0.00001  -0.00670  -0.00527  -0.00730  -1.01836
    D3        1.04283   0.00051   0.00441   0.00800   0.01289   1.05572
    D4        1.07244  -0.00035   0.00205   0.01007   0.00693   1.07938
    D5       -3.06973   0.00034  -0.00239  -0.00220   0.00009  -3.06964
    D6       -1.01585   0.00086   0.00871   0.01108   0.02028  -0.99556
    D7       -1.07869  -0.00031   0.00214   0.01319   0.01017  -1.06852
    D8        1.06232   0.00038  -0.00229   0.00092   0.00333   1.06565
    D9        3.11621   0.00090   0.00881   0.01420   0.02352   3.13973
   D10        2.69071   0.00132   0.00653  -0.01757  -0.01080   2.67992
   D11       -0.32388   0.00022   0.01356  -0.05056  -0.03857  -0.36246
   D12        2.65154   0.00063  -0.00419  -0.01539  -0.01861   2.63293
   D13        0.53579   0.00024  -0.01144  -0.04473  -0.05806   0.47773
   D14       -2.47881  -0.00086  -0.00441  -0.07773  -0.08583  -2.56464
   D15        0.49661  -0.00045  -0.02216  -0.04255  -0.06586   0.43075
   D16       -1.47868   0.00011  -0.00095  -0.01874  -0.01967  -1.49836
   D17        1.78991  -0.00099   0.00608  -0.05174  -0.04745   1.74245
   D18       -1.51786  -0.00057  -0.01167  -0.01656  -0.02748  -1.54534
   D19       -0.96673   0.00420   0.09039   0.26714   0.33187  -0.63486
   D20        2.23847  -0.00755  -0.12440  -0.42451  -0.51570   1.72277
   D21       -2.81213   0.00080   0.01086  -0.00897   0.00286  -2.80927
   D22        1.21807   0.00393   0.09937   0.27578   0.35408   1.57215
   D23       -1.85991  -0.00782  -0.11542  -0.41587  -0.49350  -2.35341
   D24       -0.62732   0.00053   0.01984  -0.00033   0.02507  -0.60226
   D25       -3.04931   0.00391   0.08497   0.25263   0.31204  -2.73728
   D26        0.15589  -0.00784  -0.12982  -0.43901  -0.53554  -0.37965
   D27        1.38847   0.00051   0.00544  -0.02347  -0.01697   1.37150
   D28        0.24684  -0.00083  -0.03381  -0.00098  -0.02683   0.22001
   D29       -3.01964   0.00018  -0.03817   0.02902   0.00124  -3.01840
   D30       -0.11511   0.00092   0.00549   0.02680   0.03523  -0.07988
   D31       -3.13399   0.00005   0.01104  -0.00166   0.00980  -3.12419
   D32       -2.77312  -0.00075   0.00143  -0.01567  -0.01760  -2.79073
   D33       -0.36043   0.00011   0.01139  -0.00116   0.01547  -0.34496
   D34       -0.06001  -0.00042   0.01294   0.03280   0.03100  -0.02901
   D35        2.95388   0.00046  -0.01155  -0.01307  -0.03088   2.92300
   D36        0.24323   0.00020   0.13505  -0.08123   0.03212   0.27535
   D37        1.21385  -0.00171  -0.03496   0.00933  -0.02863   1.18522
   D38        2.35718   0.00163   0.02191   0.03058   0.06359   2.42077
   D39        2.65759   0.00109   0.02346   0.06454   0.07912   2.73671
   D40       -0.61170   0.00197  -0.00102   0.01867   0.01724  -0.59446
   D41        2.96083   0.00171   0.14557  -0.04949   0.08024   3.04108
   D42       -2.35173  -0.00019  -0.02443   0.04107   0.01949  -2.33224
   D43       -0.57587   0.00177   0.02412  -0.02985   0.00128  -0.57458
   D44        2.77499  -0.00100  -0.05674  -0.00690  -0.06271   2.71228
   D45        0.38232  -0.00070  -0.00819  -0.00026  -0.01232   0.37000
   D46        0.51750  -0.00246  -0.02034  -0.00199  -0.02696   0.49054
   D47        1.00578   0.00008   0.01625   0.00533   0.01431   1.02009
   D48       -2.53598  -0.00293   0.06273  -0.02421   0.03317  -2.50281
   D49       -1.28538  -0.00234  -0.00002  -0.00903  -0.01703  -1.30241
   D50       -1.73693  -0.00086  -0.03977  -0.08647  -0.11146  -1.84839
   D51       -1.60174  -0.00261  -0.05192  -0.08821  -0.12610  -1.72784
   D52       -1.11346  -0.00007  -0.01533  -0.08089  -0.08483  -1.19829
   D53        1.62796  -0.00309   0.03115  -0.11043  -0.06597   1.56199
   D54        2.87856  -0.00250  -0.03160  -0.09524  -0.11617   2.76239
   D55        1.13696   0.00010   0.00467  -0.00192   0.00400   1.14096
   D56       -3.10653   0.00081   0.01311  -0.00240   0.00956  -3.09696
   D57       -0.99067  -0.00039  -0.00072  -0.00489  -0.00573  -0.99641
   D58       -0.95338  -0.00017   0.00142  -0.00211   0.00058  -0.95280
   D59        1.08632   0.00054   0.00987  -0.00258   0.00614   1.09245
   D60       -3.08102  -0.00067  -0.00397  -0.00507  -0.00916  -3.09017
   D61       -3.06113  -0.00038  -0.00159  -0.00213  -0.00245  -3.06358
   D62       -1.02143   0.00032   0.00685  -0.00260   0.00311  -1.01832
   D63        1.09442  -0.00088  -0.00698  -0.00509  -0.01218   1.08224
   D64       -0.58154   0.00117   0.05855   0.01508   0.07295  -0.50859
   D65       -2.61811  -0.00091   0.05262   0.00919   0.06013  -2.55798
   D66        1.53715   0.00090   0.05367   0.02233   0.07553   1.61268
   D67       -2.69649   0.00041   0.04061   0.06076   0.10121  -2.59528
   D68        1.55013  -0.00167   0.03469   0.05487   0.08839   1.63851
   D69       -0.57780   0.00014   0.03573   0.06802   0.10379  -0.47401
   D70        2.15946  -0.00011  -0.00092  -0.02800  -0.03354   2.12592
   D71       -1.98007   0.00134  -0.01386  -0.04535  -0.06442  -2.04449
   D72       -0.28244   0.00007   0.02250  -0.00063   0.02282  -0.25962
   D73        2.97210  -0.00198   0.00099  -0.00577  -0.00523   2.96687
   D74        2.95901  -0.00092   0.08901  -0.04109   0.05610   3.01511
   D75        2.40339  -0.00159   0.06465  -0.05059   0.01690   2.42029
   D76       -0.34395   0.00096   0.02018  -0.01949   0.00086  -0.34309
   D77       -1.59633   0.00051   0.07256  -0.03060   0.04818  -1.54814
   D78       -1.68101  -0.00267  -0.02336  -0.00332  -0.02752  -1.70853
   D79        1.34698  -0.00060  -0.00047   0.00114   0.00085   1.34784
   D80        0.37420  -0.00111  -0.03534   0.02272  -0.01298   0.36122
   D81       -2.88099   0.00096  -0.01246   0.02718   0.01539  -2.86560
   D82        2.49890  -0.00181  -0.01748   0.00235  -0.01652   2.48238
   D83       -0.75629   0.00026   0.00541   0.00681   0.01186  -0.74443
   D84       -2.33317  -0.00052  -0.22819   0.12431  -0.08497  -2.41814
   D85        2.05228   0.00044   0.50732   0.09343   0.60274   2.65502
   D86       -1.80795  -0.00001  -0.12958   0.05588  -0.07967  -1.88761
   D87       -2.02199  -0.00029  -0.10231   0.00867  -0.08522  -2.10720
   D88        1.22288  -0.00087  -0.09203   0.05708  -0.04125   1.18163
   D89        2.90416   0.00235  -0.07005   0.02741  -0.04114   2.86302
   D90       -3.11022   0.00109   0.01221  -0.00611   0.00625  -3.10397
   D91        0.14262  -0.00106  -0.01374  -0.00735  -0.02124   0.12138
         Item               Value     Threshold  Converged?
 Maximum Force            0.018942     0.000450     NO 
 RMS     Force            0.003333     0.000300     NO 
 Maximum Displacement     0.415137     0.001800     NO 
 RMS     Displacement     0.081819     0.001200     NO 
 Predicted change in Energy=-3.873963D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 01:53:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.207305    4.970279    0.901489
      2          6           0       -9.198835    4.385552   -0.079072
      3          1           0      -11.035964    4.278025    0.998292
      4          1           0      -10.624910    5.908594    0.545618
      5          1           0       -9.771397    5.120746    1.884662
      6          6           0       -7.973725    5.275173   -0.323338
      7          8           0       -6.909469    4.782577   -0.664630
      8          8           0       -8.012465    6.549183   -0.067647
      9          1           0       -8.877418    6.859472    0.208266
     10          7           0       -8.687403    3.081375    0.316880
     11          1           0       -9.674673    4.249513   -1.046633
     12          1           0       -8.548871    2.945433    1.300336
     13          1           0       -9.151779    2.313588   -0.151147
     14          1           0       -4.599120   -0.359680    0.996918
     15          1           0       -6.733826    0.485840    0.447740
     16          6           0       -4.289025    0.510707    0.429128
     17          7           0       -6.542842    0.889851   -0.457232
     18          1           0       -4.402558    1.396868    1.045817
     19          8           0       -5.212999    2.886173   -1.555883
     20          6           0       -5.152171    0.623222   -0.829968
     21          1           0       -3.241711    0.391027    0.176679
     22          1           0       -7.218379    0.500124   -1.102485
     23          6           0       -4.659243    1.801479   -1.630080
     24          8           0       -3.573695    1.689401   -2.337421
     25          1           0       -5.069998   -0.289853   -1.411404
     26          1           0       -3.223481    0.795178   -2.367349
     27         29           0       -6.994920    2.820288   -0.713865
     28         17           0       -8.253439    2.392613   -2.730962
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523292   0.000000
     3  H    1.084095   2.132444   0.000000
     4  H    1.086957   2.177978   1.741446   0.000000
     5  H    1.085949   2.173612   1.759250   1.772633   0.000000
     6  C    2.565549   1.533618   3.481137   2.860959   2.851444
     7  O    3.655637   2.396185   4.477482   4.066585   3.847580
     8  O    2.872192   2.467570   3.928859   2.758861   2.990950
     9  H    2.412096   2.511205   3.456491   2.017846   2.575396
    10  N    2.493957   1.455753   2.722504   3.435028   2.791418
    11  H    2.144383   1.086785   2.456755   2.488125   3.059557
    12  H    2.647543   2.097419   2.837722   3.695925   2.562810
    13  H    3.046339   2.073751   2.954721   3.947109   3.522582
    14  H    7.737525   6.695697   7.933553   8.706611   7.587859
    15  H    5.690442   4.643442   5.761265   6.675057   5.724853
    16  C    7.425425   6.275263   7.748408   8.324314   7.309408
    17  N    5.650159   4.406498   5.812608   6.546508   5.814508
    18  H    6.818004   5.762107   7.232247   7.702177   6.587516
    19  O    5.943506   4.507327   6.509070   6.545236   6.132671
    20  C    6.888339   5.576240   7.163738   7.731640   6.995297
    21  H    8.367460   7.176974   8.748382   9.224494   8.241617
    22  H    5.738630   4.479524   5.767128   6.600928   6.065567
    23  C    6.872490   5.448940   7.328314   7.562489   7.035983
    24  O    8.078334   6.634122   8.573997   8.708223   8.246916
    25  H    7.707813   6.378229   7.890811   8.550306   7.889346
    26  H    8.768726   7.337019   9.191989   9.455874   8.925544
    27  Cu   4.189421   2.776735   4.624556   4.929580   4.444466
    28  Cl   4.863810   3.449362   5.020414   5.359289   5.572332
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221381   0.000000
     8  O    1.299993   2.166537   0.000000
     9  H    1.899807   2.991364   0.959453   0.000000
    10  N    2.394152   2.649245   3.553744   3.784431   0.000000
    11  H    2.113849   2.841908   3.001638   3.003710   2.049003
    12  H    2.897378   3.150211   3.891803   4.076796   1.002426
    13  H    3.191934   3.374541   4.386943   4.568316   1.012023
    14  H    6.699448   5.877181   7.779242   8.428639   5.386777
    15  H    5.006957   4.441866   6.218092   6.728708   3.251214
    16  C    6.069873   5.129514   7.111539   7.836386   5.095750
    17  N    4.614802   3.915450   5.860001   6.444339   3.162463
    18  H    5.446932   4.546786   6.388864   7.110970   4.661418
    19  O    3.853323   2.696051   4.844533   5.685709   3.951814
    20  C    5.464292   4.518370   6.624155   7.337997   4.455967
    21  H    6.818860   5.783248   7.793759   8.579217   6.075623
    22  H    4.896806   4.315849   6.188100   6.701625   3.291731
    23  C    4.975933   3.857792   6.018803   6.837822   4.653479
    24  O    6.022836   4.846995   6.962186   7.831962   5.927303
    25  H    6.370638   5.447098   7.565461   8.260304   5.238107
    26  H    6.842014   5.690792   7.831447   8.681961   6.502786
    27  Cu   2.671522   1.964766   3.918884   4.550729   1.998775
    28  Cl   3.766171   3.433353   4.942508   5.383422   3.154688
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.911412   0.000000
    13  H    2.196160   1.693969   0.000000
    14  H    7.154159   5.159105   5.402880   0.000000
    15  H    5.004695   3.173469   3.089632   2.360819   0.000000
    16  C    6.720249   4.983291   5.218570   1.084490   2.444998
    17  N    4.630668   3.367286   2.987853   2.730189   1.009294
    18  H    6.349105   4.433368   4.982790   1.768188   2.573418
    19  O    4.693034   4.391987   4.220797   4.174829   3.476927
    20  C    5.800858   4.633404   4.394883   2.146969   2.037902
    21  H    7.600487   5.996127   6.223553   1.754684   3.503902
    22  H    4.482680   3.677404   2.816333   3.465151   1.624253
    23  C    5.611401   5.002517   4.757350   3.402256   3.217474
    24  O    6.741086   6.289934   6.023655   4.045744   4.380880
    25  H    6.476259   5.470207   5.002708   2.454917   2.612746
    26  H    7.436034   6.814344   6.508597   3.813709   4.510315
    27  Cu   3.055241   2.547044   2.285922   4.333454   2.620523
    28  Cl   2.881831   4.079737   2.732893   5.901377   4.006140
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.451342   0.000000
    18  H    1.085577   2.664027   0.000000
    19  O    3.230609   2.638337   3.105428   0.000000
    20  C    1.530688   1.464237   2.163104   2.377309   0.000000
    21  H    1.083937   3.398255   1.764846   3.621256   2.171891
    22  H    3.305612   1.012220   3.653519   3.149659   2.087734
    23  C    2.458352   2.398871   2.718460   1.220128   1.507132
    24  O    3.091085   3.604196   3.495553   2.174944   2.429143
    25  H    2.153688   2.114572   3.054249   3.182525   1.085599
    26  H    3.006092   3.830884   3.660868   2.998152   2.472439
    27  Cu   3.736638   1.999205   3.441358   1.971948   2.869895
    28  Cl   5.407802   3.217807   5.484966   3.296770   4.045044
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.178762   0.000000
    23  C    2.695023   2.919085   0.000000
    24  O    2.848980   4.027799   1.300503   0.000000
    25  H    2.515599   2.309769   2.142477   2.648372   0.000000
    26  H    2.575994   4.200732   1.902004   0.960822   2.345368
    27  Cu   4.558613   2.363074   2.707915   3.952166   3.723555
    28  Cl   6.130101   2.702739   3.805210   4.748620   4.367053
                   26         27         28
    26  H    0.000000
    27  Cu   4.588990   0.000000
    28  Cl   5.290037   2.415669   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 8.69D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.027554   -0.378462   -1.038148
      2          6           0        2.711585   -0.343240   -0.271726
      3          1           0        4.200995   -1.392586   -1.379810
      4          1           0        4.872980   -0.112658   -0.408802
      5          1           0        4.005433    0.274936   -1.905251
      6          6           0        2.347480    1.038430    0.285411
      7          8           0        1.179740    1.339321    0.479370
      8          8           0        3.258360    1.949848    0.457444
      9          1           0        4.148377    1.643287    0.271868
     10          7           0        1.567038   -0.785150   -1.055272
     11          1           0        2.775441   -1.009978    0.584128
     12          1           0        1.575435   -0.530554   -2.024792
     13          1           0        1.311157   -1.747897   -0.876853
     14          1           0       -3.527561   -0.176857   -2.696128
     15          1           0       -1.527017   -1.195534   -1.965655
     16          6           0       -3.300876    0.484252   -1.866871
     17          7           0       -1.585497   -1.021685   -0.973168
     18          1           0       -2.515550    1.172110   -2.164516
     19          8           0       -1.476508    0.968999    0.754872
     20          6           0       -2.850682   -0.351579   -0.666156
     21          1           0       -4.195076    1.051706   -1.635953
     22          1           0       -1.476221   -1.915310   -0.510479
     23          6           0       -2.603608    0.585164    0.488363
     24          8           0       -3.612505    1.066805    1.152786
     25          1           0       -3.623542   -1.070173   -0.411529
     26          1           0       -4.457717    0.685906    0.900374
     27         29           0       -0.047727   -0.074770   -0.115593
     28         17           0        0.186161   -1.745142    1.613745
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.9209187      0.3200927      0.3112124
 Leave Link  202 at Tue Jul 27 01:53:49 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1601.1656719392 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2127
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.59D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     139
 GePol: Fraction of low-weight points (<1% of avg)   =       6.54%
 GePol: Cavity surface area                          =    286.655 Ang**2
 GePol: Cavity volume                                =    300.108 Ang**3
 Leave Link  301 at Tue Jul 27 01:53:49 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.02D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.23D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 01:53:49 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 01:53:49 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999590    0.028270   -0.003505    0.002797 Ang=   3.28 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7528 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04289795651    
 Leave Link  401 at Tue Jul 27 01:53:52 2021, MaxMem=  4294967296 cpu:        38.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    13572387.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   2123.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.32D-15 for   2106   1047.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   2123.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.27D-12 for   1718   1637.
 E= -2747.52232971465    
 DIIS: error= 1.55D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52232971465     IErMin= 1 ErrMin= 1.55D-02
 ErrMax= 1.55D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.93D-01 BMatP= 3.93D-01
 IDIUse=3 WtCom= 8.45D-01 WtEn= 1.55D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.58D-02 MaxDP=1.55D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.14D-02    CP:  1.43D+00
 E= -2744.83491290211     Delta-E=        2.687416812542 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.97D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.52232971465     IErMin= 1 ErrMin= 1.55D-02
 ErrMax= 5.97D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.20D+01 BMatP= 3.93D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.982D+00 0.184D-01
 Coeff:      0.982D+00 0.184D-01
 Gap=     0.006 Goal=   None    Shift=    0.000
 Gap=     0.397 Goal=   None    Shift=    0.000
 RMSDP=1.83D-01 MaxDP=3.26D+01 DE= 2.69D+00 OVMax= 5.53D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.34D-02    CP:  7.48D-01 -2.07D-02
 E= -2747.56718676431     Delta-E=       -2.732273862199 Rises=F Damp=F
 DIIS: error= 2.27D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.56718676431     IErMin= 3 ErrMin= 2.27D-03
 ErrMax= 2.27D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-02 BMatP= 3.93D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-01 0.268D-01 0.983D+00
 Coeff:     -0.102D-01 0.268D-01 0.983D+00
 Gap=     0.327 Goal=   None    Shift=    0.000
 Gap=     0.299 Goal=   None    Shift=    0.000
 RMSDP=4.01D-03 MaxDP=4.54D-01 DE=-2.73D+00 OVMax= 1.40D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.48D-03    CP:  7.74D-01 -2.97D-02  1.01D+00
 E= -2747.57045943676     Delta-E=       -0.003272672451 Rises=F Damp=F
 DIIS: error= 4.57D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57045943676     IErMin= 4 ErrMin= 4.57D-04
 ErrMax= 4.57D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D-03 BMatP= 2.66D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-01 0.561D-02 0.183D+00 0.824D+00
 Coeff:     -0.130D-01 0.561D-02 0.183D+00 0.824D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.303 Goal=   None    Shift=    0.000
 RMSDP=1.68D-03 MaxDP=1.93D-01 DE=-3.27D-03 OVMax= 6.34D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.77D-04    CP:  7.64D-01 -1.97D-02  1.01D+00  7.79D-01
 E= -2747.57078137084     Delta-E=       -0.000321934080 Rises=F Damp=F
 DIIS: error= 2.92D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57078137084     IErMin= 5 ErrMin= 2.92D-04
 ErrMax= 2.92D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.69D-04 BMatP= 1.53D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-02-0.123D-03 0.131D-01 0.361D+00 0.630D+00
 Coeff:     -0.424D-02-0.123D-03 0.131D-01 0.361D+00 0.630D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.70D-04 MaxDP=7.94D-02 DE=-3.22D-04 OVMax= 3.07D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  7.69D-01 -2.31D-02  1.01D+00  8.63D-01  9.23D-01
 E= -2747.57090564408     Delta-E=       -0.000124273234 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57090564408     IErMin= 6 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.97D-05 BMatP= 5.69D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-02-0.617D-03 0.388D-02 0.813D-01 0.257D+00 0.660D+00
 Coeff:     -0.132D-02-0.617D-03 0.388D-02 0.813D-01 0.257D+00 0.660D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.35D-04 MaxDP=2.69D-02 DE=-1.24D-04 OVMax= 2.02D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.52D-05    CP:  7.70D-01 -2.48D-02  1.01D+00  8.97D-01  8.67D-01
                    CP:  1.17D+00
 E= -2747.57093673618     Delta-E=       -0.000031092108 Rises=F Damp=F
 DIIS: error= 1.42D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57093673618     IErMin= 7 ErrMin= 1.42D-04
 ErrMax= 1.42D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.92D-05 BMatP= 7.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-04-0.134D-03 0.407D-02-0.431D-01-0.571D-01 0.139D+00
 Coeff-Com:  0.957D+00
 Coeff:     -0.534D-04-0.134D-03 0.407D-02-0.431D-01-0.571D-01 0.139D+00
 Coeff:      0.957D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.63D-05 MaxDP=1.08D-02 DE=-3.11D-05 OVMax= 2.75D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.35D-05    CP:  7.70D-01 -2.51D-02  1.01D+00  8.94D-01  8.86D-01
                    CP:  1.34D+00  1.38D+00
 E= -2747.57096295307     Delta-E=       -0.000026216888 Rises=F Damp=F
 DIIS: error= 1.27D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57096295307     IErMin= 8 ErrMin= 1.27D-04
 ErrMax= 1.27D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 1.92D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.241D-03 0.647D-04-0.192D-02-0.242D-01-0.557D-01-0.102D+00
 Coeff-Com:  0.258D+00 0.926D+00
 Coeff:      0.241D-03 0.647D-04-0.192D-02-0.242D-01-0.557D-01-0.102D+00
 Coeff:      0.258D+00 0.926D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.85D-05 MaxDP=5.16D-03 DE=-2.62D-05 OVMax= 2.69D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.83D-05    CP:  7.70D-01 -2.49D-02  1.01D+00  8.91D-01  9.15D-01
                    CP:  1.41D+00  1.60D+00  1.62D+00
 E= -2747.57098486728     Delta-E=       -0.000021914213 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57098486728     IErMin= 9 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.01D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03 0.135D-03-0.301D-02 0.329D-01 0.531D-01-0.115D+00
 Coeff-Com: -0.871D+00-0.110D+00 0.201D+01
 Coeff:      0.216D-03 0.135D-03-0.301D-02 0.329D-01 0.531D-01-0.115D+00
 Coeff:     -0.871D+00-0.110D+00 0.201D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=1.47D-02 DE=-2.19D-05 OVMax= 6.36D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.13D-05    CP:  7.70D-01 -2.49D-02  1.01D+00  8.96D-01  9.28D-01
                    CP:  1.61D+00  2.12D+00  2.90D+00  3.00D+00
 E= -2747.57102848343     Delta-E=       -0.000043616150 Rises=F Damp=F
 DIIS: error= 8.01D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57102848343     IErMin=10 ErrMin= 8.01D-05
 ErrMax= 8.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.88D-06 BMatP= 9.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.132D-03-0.237D-04 0.298D-02 0.261D-01 0.619D-01 0.804D-01
 Coeff-Com: -0.431D+00-0.111D+01 0.372D+00 0.200D+01
 Coeff:     -0.132D-03-0.237D-04 0.298D-02 0.261D-01 0.619D-01 0.804D-01
 Coeff:     -0.431D+00-0.111D+01 0.372D+00 0.200D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.00D-04 MaxDP=1.66D-02 DE=-4.36D-05 OVMax= 9.63D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.53D-04    CP:  7.71D-01 -2.46D-02  1.01D+00  8.90D-01  9.49D-01
                    CP:  1.82D+00  2.78D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.57106918429     Delta-E=       -0.000040700852 Rises=F Damp=F
 DIIS: error= 2.75D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57106918429     IErMin=11 ErrMin= 2.75D-05
 ErrMax= 2.75D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-06 BMatP= 4.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-03-0.498D-04 0.140D-02 0.281D-02 0.156D-01 0.790D-01
 Coeff-Com:  0.122D+00-0.459D+00-0.526D+00 0.836D+00 0.928D+00
 Coeff:     -0.162D-03-0.498D-04 0.140D-02 0.281D-02 0.156D-01 0.790D-01
 Coeff:      0.122D+00-0.459D+00-0.526D+00 0.836D+00 0.928D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.01D-05 MaxDP=6.53D-03 DE=-4.07D-05 OVMax= 3.69D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.77D-05    CP:  7.71D-01 -2.43D-02  1.01D+00  8.85D-01  9.60D-01
                    CP:  1.88D+00  2.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00
 E= -2747.57107482102     Delta-E=       -0.000005636738 Rises=F Damp=F
 DIIS: error= 1.18D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57107482102     IErMin=12 ErrMin= 1.18D-05
 ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-07 BMatP= 1.36D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.159D-04-0.174D-04-0.174D-02-0.238D-02-0.138D-02 0.147D-01
 Coeff-Com:  0.137D+00 0.908D-01-0.231D+00-0.220D+00 0.258D+00 0.956D+00
 Coeff:     -0.159D-04-0.174D-04-0.174D-02-0.238D-02-0.138D-02 0.147D-01
 Coeff:      0.137D+00 0.908D-01-0.231D+00-0.220D+00 0.258D+00 0.956D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=3.05D-05 MaxDP=3.92D-03 DE=-5.64D-06 OVMax= 1.08D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.09D-06    CP:  7.71D-01 -2.42D-02  1.01D+00  8.85D-01  9.66D-01
                    CP:  1.90D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  1.30D+00
 E= -2747.57107547474     Delta-E=       -0.000000653718 Rises=F Damp=F
 DIIS: error= 8.34D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57107547474     IErMin=13 ErrMin= 8.34D-06
 ErrMax= 8.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-07 BMatP= 3.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-04 0.510D-05-0.136D-02-0.160D-02-0.144D-02-0.259D-02
 Coeff-Com:  0.334D-01 0.112D+00 0.970D-02-0.251D+00-0.108D+00 0.415D+00
 Coeff-Com:  0.795D+00
 Coeff:      0.354D-04 0.510D-05-0.136D-02-0.160D-02-0.144D-02-0.259D-02
 Coeff:      0.334D-01 0.112D+00 0.970D-02-0.251D+00-0.108D+00 0.415D+00
 Coeff:      0.795D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.46D-05 MaxDP=2.48D-03 DE=-6.54D-07 OVMax= 4.25D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.69D-06    CP:  7.71D-01 -2.41D-02  1.01D+00  8.85D-01  9.69D-01
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.56D+00  1.39D+00  1.42D+00
 E= -2747.57107562012     Delta-E=       -0.000000145380 Rises=F Damp=F
 DIIS: error= 7.94D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57107562012     IErMin=14 ErrMin= 7.94D-06
 ErrMax= 7.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.17D-08 BMatP= 1.25D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.366D-05-0.281D-03-0.148D-03 0.819D-03 0.625D-03
 Coeff-Com: -0.124D-01 0.130D-02 0.270D-01-0.682D-02-0.592D-01-0.453D-01
 Coeff-Com:  0.225D+00 0.869D+00
 Coeff:      0.176D-04 0.366D-05-0.281D-03-0.148D-03 0.819D-03 0.625D-03
 Coeff:     -0.124D-01 0.130D-02 0.270D-01-0.682D-02-0.592D-01-0.453D-01
 Coeff:      0.225D+00 0.869D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.50D-06 MaxDP=6.93D-04 DE=-1.45D-07 OVMax= 1.58D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.03D-06    CP:  7.71D-01 -2.41D-02  1.01D+00  8.85D-01  9.73D-01
                    CP:  1.91D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  1.40D+00  1.56D+00  1.48D+00
 E= -2747.57107567862     Delta-E=       -0.000000058502 Rises=F Damp=F
 DIIS: error= 7.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57107567862     IErMin=15 ErrMin= 7.23D-06
 ErrMax= 7.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.51D-08 BMatP= 4.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-04-0.140D-05 0.635D-03 0.246D-03-0.318D-03-0.119D-03
 Coeff-Com: -0.122D-01-0.423D-01-0.615D-02 0.103D+00 0.445D-01-0.178D+00
 Coeff-Com: -0.356D+00 0.665D-02 0.144D+01
 Coeff:     -0.120D-04-0.140D-05 0.635D-03 0.246D-03-0.318D-03-0.119D-03
 Coeff:     -0.122D-01-0.423D-01-0.615D-02 0.103D+00 0.445D-01-0.178D+00
 Coeff:     -0.356D+00 0.665D-02 0.144D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.32D-06 MaxDP=9.81D-04 DE=-5.85D-08 OVMax= 2.31D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.57D-06    CP:  7.71D-01 -2.41D-02  1.01D+00  8.85D-01  9.75D-01
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  1.40D+00  1.75D+00  2.27D+00  2.15D+00
 E= -2747.57107575098     Delta-E=       -0.000000072357 Rises=F Damp=F
 DIIS: error= 5.58D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57107575098     IErMin=16 ErrMin= 5.58D-06
 ErrMax= 5.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-08 BMatP= 2.51D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.198D-04-0.298D-05 0.580D-03 0.211D-03-0.170D-02-0.451D-02
 Coeff-Com:  0.508D-02 0.161D-02-0.110D-01 0.127D-01 0.481D-01-0.225D-01
 Coeff-Com: -0.324D+00-0.765D+00 0.660D+00 0.140D+01
 Coeff:     -0.198D-04-0.298D-05 0.580D-03 0.211D-03-0.170D-02-0.451D-02
 Coeff:      0.508D-02 0.161D-02-0.110D-01 0.127D-01 0.481D-01-0.225D-01
 Coeff:     -0.324D+00-0.765D+00 0.660D+00 0.140D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.44D-06 MaxDP=5.82D-04 DE=-7.24D-08 OVMax= 3.36D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  7.71D-01 -2.41D-02  1.01D+00  8.85D-01  9.76D-01
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  1.41D+00  1.99D+00  3.00D+00  3.00D+00
                    CP:  2.18D+00
 E= -2747.57107582062     Delta-E=       -0.000000069636 Rises=F Damp=F
 DIIS: error= 3.22D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57107582062     IErMin=17 ErrMin= 3.22D-06
 ErrMax= 3.22D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.65D-09 BMatP= 1.68D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.171D-05-0.979D-06-0.327D-03 0.266D-03 0.646D-03-0.836D-03
 Coeff-Com:  0.524D-02 0.259D-01 0.855D-02-0.648D-01-0.268D-01 0.111D+00
 Coeff-Com:  0.182D+00-0.969D-01-0.918D+00 0.142D+00 0.163D+01
 Coeff:      0.171D-05-0.979D-06-0.327D-03 0.266D-03 0.646D-03-0.836D-03
 Coeff:      0.524D-02 0.259D-01 0.855D-02-0.648D-01-0.268D-01 0.111D+00
 Coeff:      0.182D+00-0.969D-01-0.918D+00 0.142D+00 0.163D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=6.00D-06 MaxDP=5.20D-04 DE=-6.96D-08 OVMax= 3.49D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  7.71D-01 -2.41D-02  1.01D+00  8.85D-01  9.77D-01
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.44D+00  2.14D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.97D+00
 E= -2747.57107585371     Delta-E=       -0.000000033097 Rises=F Damp=F
 DIIS: error= 7.57D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57107585371     IErMin=18 ErrMin= 7.57D-07
 ErrMax= 7.57D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.17D-10 BMatP= 5.65D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-05 0.564D-06-0.162D-03-0.881D-04 0.315D-03 0.718D-03
 Coeff-Com:  0.121D-02 0.475D-02 0.861D-03-0.154D-01-0.998D-02 0.387D-01
 Coeff-Com:  0.987D-01 0.121D+00-0.332D+00-0.249D+00 0.341D+00 0.999D+00
 Coeff:      0.300D-05 0.564D-06-0.162D-03-0.881D-04 0.315D-03 0.718D-03
 Coeff:      0.121D-02 0.475D-02 0.861D-03-0.154D-01-0.998D-02 0.387D-01
 Coeff:      0.987D-01 0.121D+00-0.332D+00-0.249D+00 0.341D+00 0.999D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=3.10D-04 DE=-3.31D-08 OVMax= 8.30D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  7.71D-01 -2.41D-02  1.01D+00  8.84D-01  9.76D-01
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.45D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.41D+00
 E= -2747.57107585573     Delta-E=       -0.000000002019 Rises=F Damp=F
 DIIS: error= 1.77D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57107585573     IErMin=19 ErrMin= 1.77D-07
 ErrMax= 1.77D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-10 BMatP= 8.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.476D-06-0.226D-07 0.172D-04-0.819D-04-0.696D-04 0.216D-03
 Coeff-Com: -0.433D-03-0.283D-02-0.113D-02 0.645D-02 0.229D-02-0.874D-02
 Coeff-Com: -0.977D-02 0.366D-01 0.874D-01-0.727D-01-0.204D+00 0.191D+00
 Coeff-Com:  0.975D+00
 Coeff:      0.476D-06-0.226D-07 0.172D-04-0.819D-04-0.696D-04 0.216D-03
 Coeff:     -0.433D-03-0.283D-02-0.113D-02 0.645D-02 0.229D-02-0.874D-02
 Coeff:     -0.977D-02 0.366D-01 0.874D-01-0.727D-01-0.204D+00 0.191D+00
 Coeff:      0.975D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.95D-07 MaxDP=1.17D-04 DE=-2.02D-09 OVMax= 1.60D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.67D-07    CP:  7.71D-01 -2.41D-02  1.01D+00  8.85D-01  9.76D-01
                    CP:  1.92D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.61D+00  1.46D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.54D+00  1.38D+00
 E= -2747.57107585603     Delta-E=       -0.000000000293 Rises=F Damp=F
 DIIS: error= 1.18D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57107585603     IErMin=20 ErrMin= 1.18D-07
 ErrMax= 1.18D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.86D-11 BMatP= 1.29D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-06 0.470D-07 0.346D-04 0.254D-05-0.840D-04-0.193D-03
 Coeff-Com: -0.416D-03-0.883D-03 0.354D-03 0.304D-02 0.977D-03-0.930D-02
 Coeff-Com: -0.171D-01-0.111D-01 0.747D-01 0.243D-01-0.978D-01-0.135D+00
 Coeff-Com:  0.193D+00 0.975D+00
 Coeff:     -0.343D-06 0.470D-07 0.346D-04 0.254D-05-0.840D-04-0.193D-03
 Coeff:     -0.416D-03-0.883D-03 0.354D-03 0.304D-02 0.977D-03-0.930D-02
 Coeff:     -0.171D-01-0.111D-01 0.747D-01 0.243D-01-0.978D-01-0.135D+00
 Coeff:      0.193D+00 0.975D+00
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.37D-07 MaxDP=3.46D-05 DE=-2.93D-10 OVMax= 3.76D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57107585583     Delta-E=        0.000000000198 Rises=F Damp=F
 DIIS: error= 1.11D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57107585603     IErMin=20 ErrMin= 1.11D-07
 ErrMax= 1.11D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-11 BMatP= 2.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.675D-07-0.884D-06 0.158D-04 0.660D-05-0.661D-04-0.165D-04
 Coeff-Com:  0.499D-03 0.316D-03-0.944D-03-0.464D-03 0.494D-03 0.167D-03
 Coeff-Com: -0.668D-02-0.629D-02 0.143D-01 0.204D-01-0.446D-01-0.120D+00
 Coeff-Com:  0.118D+00 0.103D+01
 Coeff:     -0.675D-07-0.884D-06 0.158D-04 0.660D-05-0.661D-04-0.165D-04
 Coeff:      0.499D-03 0.316D-03-0.944D-03-0.464D-03 0.494D-03 0.167D-03
 Coeff:     -0.668D-02-0.629D-02 0.143D-01 0.204D-01-0.446D-01-0.120D+00
 Coeff:      0.118D+00 0.103D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=8.26D-08 MaxDP=9.58D-06 DE= 1.98D-10 OVMax= 2.93D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.48D-08    CP:  1.00D+00
 E= -2747.57107585589     Delta-E=       -0.000000000058 Rises=F Damp=F
 DIIS: error= 9.62D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57107585603     IErMin=20 ErrMin= 9.62D-08
 ErrMax= 9.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.03D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04 0.462D-06 0.384D-04 0.100D-03 0.218D-03 0.354D-03
 Coeff-Com: -0.341D-03-0.122D-02-0.204D-03 0.447D-02 0.731D-02 0.344D-02
 Coeff-Com: -0.365D-01-0.726D-02 0.503D-01 0.556D-01-0.125D+00-0.458D+00
 Coeff-Com:  0.303D+00 0.120D+01
 Coeff:     -0.142D-04 0.462D-06 0.384D-04 0.100D-03 0.218D-03 0.354D-03
 Coeff:     -0.341D-03-0.122D-02-0.204D-03 0.447D-02 0.731D-02 0.344D-02
 Coeff:     -0.365D-01-0.726D-02 0.503D-01 0.556D-01-0.125D+00-0.458D+00
 Coeff:      0.303D+00 0.120D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.74D-08 MaxDP=9.09D-06 DE=-5.82D-11 OVMax= 3.83D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  5.41D-08    CP:  1.00D+00  1.35D+00
 E= -2747.57107585587     Delta-E=        0.000000000019 Rises=F Damp=F
 DIIS: error= 7.89D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57107585603     IErMin=20 ErrMin= 7.89D-08
 ErrMax= 7.89D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.87D-12 BMatP= 7.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04-0.945D-05 0.164D-04-0.149D-04-0.251D-03-0.651D-04
 Coeff-Com:  0.485D-03 0.151D-03-0.620D-03-0.298D-03 0.459D-02 0.857D-02
 Coeff-Com: -0.101D-01-0.207D-01 0.206D-01 0.108D+00 0.311D-01-0.789D+00
 Coeff-Com: -0.361D+00 0.201D+01
 Coeff:     -0.103D-04-0.945D-05 0.164D-04-0.149D-04-0.251D-03-0.651D-04
 Coeff:      0.485D-03 0.151D-03-0.620D-03-0.298D-03 0.459D-02 0.857D-02
 Coeff:     -0.101D-01-0.207D-01 0.206D-01 0.108D+00 0.311D-01-0.789D+00
 Coeff:     -0.361D+00 0.201D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=7.93D-08 MaxDP=1.42D-05 DE= 1.91D-11 OVMax= 5.95D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.06D-08    CP:  1.00D+00  1.88D+00  1.89D+00
 E= -2747.57107585593     Delta-E=       -0.000000000061 Rises=F Damp=F
 DIIS: error= 4.79D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.57107585603     IErMin=20 ErrMin= 4.79D-08
 ErrMax= 4.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.67D-12 BMatP= 3.87D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.578D-05-0.419D-04-0.772D-04 0.754D-04 0.305D-03-0.106D-03
 Coeff-Com: -0.320D-03-0.103D-02-0.599D-03 0.999D-03 0.958D-02-0.179D-02
 Coeff-Com: -0.165D-01-0.123D-01 0.644D-01 0.175D+00-0.271D+00-0.614D+00
 Coeff-Com:  0.337D+00 0.133D+01
 Coeff:     -0.578D-05-0.419D-04-0.772D-04 0.754D-04 0.305D-03-0.106D-03
 Coeff:     -0.320D-03-0.103D-02-0.599D-03 0.999D-03 0.958D-02-0.179D-02
 Coeff:     -0.165D-01-0.123D-01 0.644D-01 0.175D+00-0.271D+00-0.614D+00
 Coeff:      0.337D+00 0.133D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=4.03D-08 MaxDP=3.52D-06 DE=-6.09D-11 OVMax= 4.43D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  2.33D+00  2.06D+00  1.61D+00
 E= -2747.57107585595     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.25D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -2747.57107585603     IErMin=20 ErrMin= 2.25D-08
 ErrMax= 2.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.83D-13 BMatP= 1.67D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.984D-05 0.156D-04 0.891D-04 0.547D-04-0.149D-03-0.103D-03
 Coeff-Com: -0.211D-03-0.181D-03-0.139D-02-0.123D-03 0.345D-02 0.254D-02
 Coeff-Com: -0.117D-01-0.236D-01 0.443D-01 0.287D+00-0.748D-01-0.912D+00
 Coeff-Com:  0.626D+00 0.106D+01
 Coeff:     -0.984D-05 0.156D-04 0.891D-04 0.547D-04-0.149D-03-0.103D-03
 Coeff:     -0.211D-03-0.181D-03-0.139D-02-0.123D-03 0.345D-02 0.254D-02
 Coeff:     -0.117D-01-0.236D-01 0.443D-01 0.287D+00-0.748D-01-0.912D+00
 Coeff:      0.626D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=2.80D-08 MaxDP=3.42D-06 DE=-2.27D-11 OVMax= 2.86D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.72D-08    CP:  1.00D+00  2.50D+00  2.10D+00  1.68D+00  2.06D+00
 E= -2747.57107585596     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 7.03D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -2747.57107585603     IErMin=20 ErrMin= 7.03D-09
 ErrMax= 7.03D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-13 BMatP= 6.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.338D-04 0.409D-04-0.670D-04-0.726D-04 0.761D-04 0.284D-03
 Coeff-Com: -0.175D-04-0.125D-02-0.190D-02 0.227D-02 0.403D-02-0.211D-02
 Coeff-Com: -0.201D-01-0.200D-01 0.113D+00 0.993D-01-0.213D+00-0.181D+00
 Coeff-Com:  0.134D+00 0.109D+01
 Coeff:      0.338D-04 0.409D-04-0.670D-04-0.726D-04 0.761D-04 0.284D-03
 Coeff:     -0.175D-04-0.125D-02-0.190D-02 0.227D-02 0.403D-02-0.211D-02
 Coeff:     -0.201D-01-0.200D-01 0.113D+00 0.993D-01-0.213D+00-0.181D+00
 Coeff:      0.134D+00 0.109D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=3.05D-06 DE=-9.09D-12 OVMax= 8.03D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.57D-09    CP:  1.00D+00  2.55D+00  2.03D+00  1.59D+00  2.58D+00
                    CP:  1.47D+00
 E= -2747.57107585589     Delta-E=        0.000000000067 Rises=F Damp=F
 DIIS: error= 4.03D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -2747.57107585603     IErMin=20 ErrMin= 4.03D-09
 ErrMax= 4.03D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.17D-14 BMatP= 1.09D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.300D-05-0.174D-04 0.306D-05 0.228D-04 0.141D-03 0.913D-04
 Coeff-Com:  0.158D-03-0.512D-03-0.489D-03 0.323D-03 0.263D-02 0.194D-02
 Coeff-Com: -0.140D-01-0.510D-01 0.351D-01 0.185D+00-0.187D+00-0.230D+00
 Coeff-Com:  0.199D+00 0.106D+01
 Coeff:     -0.300D-05-0.174D-04 0.306D-05 0.228D-04 0.141D-03 0.913D-04
 Coeff:      0.158D-03-0.512D-03-0.489D-03 0.323D-03 0.263D-02 0.194D-02
 Coeff:     -0.140D-01-0.510D-01 0.351D-01 0.185D+00-0.187D+00-0.230D+00
 Coeff:      0.199D+00 0.106D+01
 Gap=     0.326 Goal=   None    Shift=    0.000
 Gap=     0.304 Goal=   None    Shift=    0.000
 RMSDP=5.40D-09 MaxDP=7.41D-07 DE= 6.73D-11 OVMax= 2.48D-07

 Error on total polarization charges =  0.01436
 SCF Done:  E(UBHandHLYP) =  -2747.57107586     A.U. after   27 cycles
            NFock= 27  Conv=0.54D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739395240679D+03 PE=-9.709626187600D+03 EE= 2.621494199127D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7527,   after     0.7500
 Leave Link  502 at Tue Jul 27 01:57:58 2021, MaxMem=  4294967296 cpu:      3916.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18533278D+03


 **** Warning!!: The largest beta MO coefficient is  0.18271488D+03

 Leave Link  801 at Tue Jul 27 01:57:58 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 01:57:59 2021, MaxMem=  4294967296 cpu:         7.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 01:57:59 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     227
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 02:02:26 2021, MaxMem=  4294967296 cpu:      4254.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 2.25D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 6.69D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.57D-01 8.05D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.18D-03 4.32D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.68D-05 6.23D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.33D-07 5.08D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 3.07D-09 4.27D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.79D-11 2.37D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.27D-13 1.98D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.17D-15 5.78D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.52D-15 3.97D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      154.79 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 02:20:08 2021, MaxMem=  4294967296 cpu:     16978.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     227
 Leave Link  701 at Tue Jul 27 02:20:16 2021, MaxMem=  4294967296 cpu:       134.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 02:20:16 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 02:23:49 2021, MaxMem=  4294967296 cpu:      3413.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.11831715D-01-4.16751707D-01-5.29702665D+00
 Polarizability= 1.83198341D+02 8.34436983D-01 1.40947284D+02
                -1.47700402D+00 2.19121359D+00 1.40224702D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000162570   -0.002082202   -0.000006613
      2        6          -0.004039001    0.008653434    0.003042065
      3        1          -0.000132710    0.000047187    0.000176027
      4        1           0.000026141   -0.000438335   -0.000217354
      5        1           0.000218780    0.000427250   -0.000222313
      6        6          -0.000113866   -0.000673223    0.015503837
      7        8          -0.005903649    0.006859507   -0.001892999
      8        8          -0.001862388    0.000904488   -0.007088770
      9        1          -0.000122337    0.000181266    0.000074709
     10        7           0.012040510   -0.008216845   -0.017050381
     11        1           0.001512251    0.001948360   -0.001098424
     12        1          -0.007394239   -0.001795866    0.005596302
     13        1          -0.012107102    0.004207800    0.013112503
     14        1          -0.000115384   -0.000148236    0.000080448
     15        1          -0.001297888    0.000705324    0.000219518
     16        6           0.000413384   -0.000837598   -0.000281441
     17        7          -0.005282857   -0.005709258    0.004889062
     18        1           0.000468246   -0.000230330    0.000314010
     19        8           0.005689154   -0.003562229   -0.004822369
     20        6           0.000306987   -0.002837342    0.001264366
     21        1           0.000074173   -0.000008675    0.000140215
     22        1           0.005829544   -0.006163232   -0.002139554
     23        6           0.003477194    0.001331482    0.001612690
     24        8          -0.000033447    0.000091771   -0.001413946
     25        1          -0.000334182    0.000491635   -0.000879229
     26        1           0.000283623    0.000301333   -0.000232460
     27       29           0.013389278    0.008360300   -0.000269836
     28       17          -0.005152787   -0.001807766   -0.008410063
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.017050381 RMS     0.004921380
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 02:23:50 2021, MaxMem=  4294967296 cpu:         3.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.010027739 RMS     0.002054545
 Search for a local minimum.
 Step number  22 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20545D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.60D-02 DEPred=-3.87D-02 R= 9.30D-01
 TightC=F SS=  1.41D+00  RLast= 1.56D+00 DXNew= 2.7068D+00 4.6840D+00
 Trust test= 9.30D-01 RLast= 1.56D+00 DXMaxT set to 2.71D+00
 ITU=  1  1  0 -1  1  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00084   0.00056   0.00096   0.00170   0.00268
     Eigenvalues ---    0.00319   0.00379   0.00436   0.00505   0.00626
     Eigenvalues ---    0.00943   0.01245   0.01311   0.01644   0.02029
     Eigenvalues ---    0.02335   0.02730   0.02772   0.02976   0.03169
     Eigenvalues ---    0.03781   0.03950   0.04114   0.04312   0.04534
     Eigenvalues ---    0.04659   0.04783   0.04842   0.04918   0.04929
     Eigenvalues ---    0.05343   0.05676   0.06072   0.06134   0.07132
     Eigenvalues ---    0.07800   0.09433   0.10668   0.11358   0.12565
     Eigenvalues ---    0.12858   0.13189   0.13501   0.14401   0.14851
     Eigenvalues ---    0.15730   0.16426   0.16733   0.17318   0.17501
     Eigenvalues ---    0.18180   0.19584   0.22421   0.23636   0.25323
     Eigenvalues ---    0.28747   0.29359   0.32013   0.32408   0.33493
     Eigenvalues ---    0.35758   0.36124   0.36157   0.36238   0.36350
     Eigenvalues ---    0.36568   0.36910   0.37147   0.38420   0.44084
     Eigenvalues ---    0.48033   0.48111   0.50209   0.52296   0.55340
     Eigenvalues ---    0.55927   0.67315   0.83486
 Eigenvalue     1 is  -8.43D-04 should be greater than     0.000000 Eigenvector:
                          D41       D32       D40       D42       D39
   1                   -0.34679   0.24432  -0.24167  -0.23243  -0.22278
                          D36       D38       D10       D16       D11
   1                   -0.21313  -0.20110   0.19793   0.18482   0.18143
 RFO step:  Lambda=-8.20104046D-03 EMin=-8.42668248D-04
 Quintic linear search produced a step of  0.44222.
 Iteration  1 RMS(Cart)=  0.13346376 RMS(Int)=  0.02303036
 Iteration  2 RMS(Cart)=  0.02201008 RMS(Int)=  0.01268858
 Iteration  3 RMS(Cart)=  0.00052262 RMS(Int)=  0.01267598
 Iteration  4 RMS(Cart)=  0.00004460 RMS(Int)=  0.01267592
 Iteration  5 RMS(Cart)=  0.00000383 RMS(Int)=  0.01267592
 Iteration  6 RMS(Cart)=  0.00000033 RMS(Int)=  0.01267592
 ITry= 1 IFail=0 DXMaxC= 6.55D-01 DCOld= 1.00D+10 DXMaxT= 2.71D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87860  -0.00114  -0.00112  -0.00038  -0.00150   2.87710
    R2        2.04864   0.00009   0.00067  -0.00018   0.00049   2.04913
    R3        2.05405  -0.00032   0.00028  -0.00560  -0.00532   2.04873
    R4        2.05215  -0.00006  -0.00006   0.00060   0.00054   2.05269
    R5        2.89812  -0.00253  -0.00558  -0.01474  -0.01302   2.88510
    R6        2.75097   0.00519   0.00571   0.02982   0.03936   2.79033
    R7        2.05373   0.00008   0.00036   0.00119   0.00155   2.05527
    R8        2.30808   0.00005  -0.01351   0.00964   0.00203   2.31011
    R9        2.45663  -0.00026   0.00103   0.00133   0.00235   2.45898
   R10        5.04845   0.00392   0.02698   0.06025   0.08092   5.12937
   R11        5.09480   0.00739   0.16809  -0.05940   0.11081   5.20560
   R12        3.71287   0.00184   0.02814   0.03726   0.06433   3.77720
   R13        1.81310   0.00020   0.00014  -0.00057  -0.00043   1.81267
   R14        1.89431   0.00471   0.00019   0.01304   0.01322   1.90754
   R15        1.91245  -0.00563   0.00627  -0.02145   0.01065   1.92310
   R16        3.77714   0.00286  -0.11111   0.02216  -0.08372   3.69341
   R17        4.31977   0.00869   0.24520   0.14168   0.36799   4.68775
   R18        2.04939   0.00019  -0.00006   0.00058   0.00052   2.04991
   R19        1.90729   0.00016  -0.00001  -0.00021  -0.00022   1.90707
   R20        2.05144  -0.00005  -0.00069   0.00048  -0.00021   2.05124
   R21        2.89258   0.00079  -0.00003  -0.00385  -0.00388   2.88870
   R22        2.04834   0.00004   0.00040   0.00032   0.00072   2.04907
   R23        2.76701   0.00286  -0.00120   0.00845   0.00600   2.77300
   R24        1.91282  -0.00234   0.00767  -0.01059  -0.00318   1.90964
   R25        2.30571   0.00303  -0.00233   0.00282  -0.00014   2.30557
   R26        3.72644   0.00260   0.02868  -0.00554   0.02484   3.75128
   R27        2.84807   0.00545  -0.00282   0.01472   0.00959   2.85765
   R28        2.05148   0.00003   0.00076   0.00116   0.00193   2.05341
   R29        4.46556   0.00984   0.07529   0.06893   0.14536   4.61092
   R30        2.45759   0.00107   0.00237  -0.00046   0.00192   2.45951
   R31        1.81569  -0.00017  -0.00038  -0.00091  -0.00129   1.81440
   R32        4.56495   0.01003   0.09053   0.02486   0.11539   4.68034
    A1        1.89485   0.00041   0.00208   0.00043   0.00245   1.89729
    A2        1.95515  -0.00041  -0.00413   0.02425   0.02012   1.97527
    A3        1.95006  -0.00011   0.00262  -0.01819  -0.01553   1.93452
    A4        1.86168  -0.00007  -0.00175  -0.00148  -0.00333   1.85835
    A5        1.89069   0.00007   0.00146   0.00589   0.00733   1.89802
    A6        1.90818   0.00014  -0.00025  -0.01043  -0.01059   1.89759
    A7        1.99184   0.00091   0.00588  -0.00095   0.00922   2.00106
    A8        1.98383  -0.00090   0.02477  -0.05798  -0.03770   1.94613
    A9        1.90846   0.00046  -0.00256   0.02301   0.02129   1.92975
   A10        1.85705   0.00045  -0.02013   0.01848  -0.00030   1.85675
   A11        1.85519  -0.00118  -0.00624   0.00186  -0.00918   1.84600
   A12        1.85858   0.00019  -0.00383   0.02030   0.01847   1.87705
   A13        2.10206   0.00013  -0.00874   0.01811   0.00673   2.10879
   A14        2.10988  -0.00163   0.00778  -0.02006  -0.01372   2.09616
   A15        1.35198   0.00096  -0.00803   0.02174   0.00928   1.36125
   A16        2.06710   0.00162   0.00212   0.00360   0.00906   2.07616
   A17        2.79405   0.00094   0.00378   0.02231   0.02483   2.81888
   A18        2.75014   0.00083  -0.01676   0.03340   0.00854   2.75868
   A19        1.98271   0.00022   0.00064   0.00571   0.00636   1.98907
   A20        2.02293  -0.00281  -0.02219  -0.07308  -0.12462   1.89831
   A21        1.97434  -0.00140  -0.05902  -0.00141  -0.12419   1.85015
   A22        1.84860  -0.00062   0.04558   0.03371   0.07130   1.91990
   A23        1.99791  -0.00222  -0.04538  -0.01343  -0.18012   1.81779
   A24        1.95109   0.00399   0.10143   0.01441   0.11012   2.06122
   A25        1.90480  -0.00026   0.00121  -0.00406  -0.00285   1.90195
   A26        1.90542  -0.00023  -0.00080  -0.00150  -0.00229   1.90313
   A27        1.88557  -0.00003  -0.00161   0.00114  -0.00048   1.88509
   A28        1.92656   0.00086   0.00085   0.00516   0.00601   1.93257
   A29        1.90021  -0.00044   0.00090  -0.00279  -0.00190   1.89831
   A30        1.94055   0.00007  -0.00056   0.00184   0.00127   1.94182
   A31        1.91248   0.00249  -0.00807   0.02433   0.01547   1.92796
   A32        1.86625  -0.00029  -0.00567   0.00589   0.00013   1.86638
   A33        1.98392  -0.00058   0.00089  -0.04423  -0.04268   1.94123
   A34        1.98928   0.00081   0.01071   0.01735   0.02890   2.01819
   A35        1.91724   0.00032   0.00465   0.01185   0.01705   1.93429
   A36        1.88570   0.00163   0.00344   0.01857   0.02275   1.90845
   A37        1.91352  -0.00053  -0.00288   0.00037  -0.00273   1.91079
   A38        1.87907  -0.00074  -0.00168  -0.00224  -0.00610   1.87297
   A39        1.94055   0.00026   0.00253  -0.01271  -0.00996   1.93059
   A40        1.92672  -0.00089  -0.00590  -0.01488  -0.02055   1.90617
   A41        0.99324   0.00342  -0.02293   0.00146  -0.01936   0.97388
   A42        2.11097   0.00214  -0.00095   0.01045   0.00809   2.11907
   A43        2.08119  -0.00230   0.00177  -0.01126  -0.00903   2.07217
   A44        2.08791   0.00027   0.00023   0.00216   0.00278   2.09070
   A45        1.98384   0.00081  -0.00482   0.00954   0.00472   1.98856
   A46        1.04065  -0.00019  -0.00480  -0.00137  -0.00433   1.03633
   A47        1.39185  -0.00248  -0.02521  -0.03056  -0.06757   1.32427
   A48        1.94206   0.00102   0.04023  -0.03233   0.01118   1.95324
   A49        2.67170   0.00106  -0.03378   0.07968   0.04495   2.71665
   A50        1.66480   0.00005  -0.00860  -0.02517  -0.03442   1.63038
   A51        1.46404  -0.00069  -0.00996  -0.00670  -0.01170   1.45234
   A52        1.82994  -0.00310  -0.03198  -0.03656  -0.07707   1.75287
   A53        2.99204   0.00037  -0.00706  -0.02274  -0.04255   2.94949
   A54        1.79302  -0.00034  -0.00607  -0.04571  -0.04922   1.74380
   A55        2.94633   0.00094   0.04047  -0.05514  -0.00895   2.93738
   A56        1.70418   0.00087  -0.02298   0.09641   0.06885   1.77303
   A57        1.58338  -0.00026  -0.02063   0.02825  -0.00018   1.58320
   A58        1.30116   0.00350  -0.00710   0.12214   0.12903   1.43019
   A59        1.23951   0.00128  -0.02341   0.04624   0.03699   1.27650
   A60        1.61885  -0.00184  -0.01385  -0.05247  -0.06864   1.55021
   A61        1.69123  -0.00029  -0.00417   0.01858   0.01739   1.70862
   A62        1.20208   0.00077  -0.01914   0.04044   0.02554   1.22762
   A63        2.84113  -0.00025  -0.01416   0.06075   0.04915   2.89028
   A64        3.33391  -0.00146   0.01502  -0.06289  -0.05639   3.27751
   A65        3.37100  -0.00054  -0.01599   0.07208   0.05623   3.42723
   A66        3.33118  -0.00076   0.02737  -0.05286  -0.04271   3.28847
    D1        3.13066  -0.00033  -0.00020   0.01012   0.00836   3.13902
    D2       -1.01836   0.00028  -0.00323  -0.01232  -0.01470  -1.03306
    D3        1.05572   0.00026   0.00570  -0.00786  -0.00137   1.05435
    D4        1.07938  -0.00026   0.00307  -0.00263  -0.00120   1.07818
    D5       -3.06964   0.00035   0.00004  -0.02507  -0.02426  -3.09390
    D6       -0.99556   0.00033   0.00897  -0.02061  -0.01092  -1.00648
    D7       -1.06852  -0.00006   0.00450   0.00658   0.00952  -1.05900
    D8        1.06565   0.00056   0.00147  -0.01585  -0.01354   1.05211
    D9        3.13973   0.00054   0.01040  -0.01140  -0.00020   3.13953
   D10        2.67992  -0.00018  -0.00477  -0.19248  -0.19692   2.48300
   D11       -0.36246  -0.00179  -0.01706  -0.21250  -0.22636  -0.58882
   D12        2.63293  -0.00080  -0.00823  -0.14466  -0.15166   2.48127
   D13        0.47773   0.00001  -0.02567  -0.13091  -0.15431   0.32342
   D14       -2.56464  -0.00160  -0.03796  -0.15094  -0.18375  -2.74839
   D15        0.43075  -0.00061  -0.02913  -0.08309  -0.10905   0.32170
   D16       -1.49836   0.00012  -0.00870  -0.16296  -0.17098  -1.66934
   D17        1.74245  -0.00148  -0.02098  -0.18299  -0.20043   1.54203
   D18       -1.54534  -0.00050  -0.01215  -0.11515  -0.12572  -1.67107
   D19       -0.63486   0.00278   0.14676   0.13286   0.24918  -0.38568
   D20        1.72277  -0.00530  -0.22806   0.03057  -0.16285   1.55992
   D21       -2.80927  -0.00002   0.00127   0.13733   0.14119  -2.66807
   D22        1.57215   0.00368   0.15658   0.10573   0.23554   1.80769
   D23       -2.35341  -0.00440  -0.21824   0.00344  -0.17649  -2.52989
   D24       -0.60226   0.00088   0.01109   0.11021   0.12756  -0.47470
   D25       -2.73728   0.00262   0.13799   0.12517   0.23325  -2.50402
   D26       -0.37965  -0.00546  -0.23683   0.02288  -0.17877  -0.55842
   D27        1.37150  -0.00018  -0.00751   0.12964   0.12527   1.49677
   D28        0.22001  -0.00150  -0.01186  -0.00549  -0.01562   0.20439
   D29       -3.01840  -0.00011   0.00055   0.01269   0.01221  -3.00619
   D30       -0.07988   0.00109   0.01558  -0.05652  -0.04057  -0.12044
   D31       -3.12419  -0.00040   0.00433  -0.07700  -0.06937   3.08963
   D32       -2.79073  -0.00069  -0.00778  -0.23770  -0.24915  -3.03987
   D33       -0.34496   0.00008   0.00684   0.06485   0.07539  -0.26956
   D34       -0.02901  -0.00116   0.01371   0.06422   0.05867   0.02965
   D35        2.92300  -0.00040  -0.01366   0.11708   0.10137   3.02437
   D36        0.27535  -0.00091   0.01421   0.17988   0.18990   0.46525
   D37        1.18522  -0.00027  -0.01266   0.11246   0.09514   1.28036
   D38        2.42077   0.00132   0.02812   0.21762   0.25512   2.67589
   D39        2.73671   0.00008   0.03499   0.21699   0.23839   2.97510
   D40       -0.59446   0.00084   0.00762   0.26985   0.28110  -0.31336
   D41        3.04108   0.00033   0.03549   0.33265   0.36962  -2.87248
   D42       -2.33224   0.00096   0.00862   0.26523   0.27487  -2.05738
   D43       -0.57458   0.00137   0.00057   0.15464   0.15541  -0.41917
   D44        2.71228  -0.00094  -0.02773   0.21217   0.18393   2.89621
   D45        0.37000  -0.00114  -0.00545  -0.07058  -0.07930   0.29070
   D46        0.49054  -0.00167  -0.01192  -0.07376  -0.08899   0.40155
   D47        1.02009  -0.00068   0.00633   0.03960   0.03796   1.05805
   D48       -2.50281  -0.00207   0.01467  -0.06588  -0.06204  -2.56486
   D49       -1.30241  -0.00136  -0.00753  -0.02484  -0.03959  -1.34200
   D50       -1.84839   0.00021  -0.04929  -0.01195  -0.05344  -1.90182
   D51       -1.72784  -0.00031  -0.05576  -0.01514  -0.06313  -1.79097
   D52       -1.19829   0.00068  -0.03751   0.09823   0.06382  -1.13447
   D53        1.56199  -0.00071  -0.02917  -0.00726  -0.03618   1.52581
   D54        2.76239  -0.00001  -0.05137   0.03378  -0.01373   2.74867
   D55        1.14096   0.00003   0.00177  -0.00746  -0.00521   1.13576
   D56       -3.09696   0.00025   0.00423   0.00703   0.01076  -3.08620
   D57       -0.99641  -0.00016  -0.00254   0.00042  -0.00210  -0.99851
   D58       -0.95280  -0.00004   0.00026  -0.00469  -0.00395  -0.95675
   D59        1.09245   0.00018   0.00271   0.00980   0.01202   1.10447
   D60       -3.09017  -0.00022  -0.00405   0.00319  -0.00084  -3.09102
   D61       -3.06358  -0.00011  -0.00108  -0.00588  -0.00648  -3.07005
   D62       -1.01832   0.00011   0.00138   0.00861   0.00949  -1.00883
   D63        1.08224  -0.00030  -0.00539   0.00201  -0.00337   1.07886
   D64       -0.50859   0.00092   0.03226  -0.02322   0.00893  -0.49966
   D65       -2.55798  -0.00078   0.02659  -0.05060  -0.02436  -2.58234
   D66        1.61268   0.00064   0.03340  -0.02315   0.01034   1.62302
   D67       -2.59528  -0.00009   0.04476  -0.01882   0.02592  -2.56936
   D68        1.63851  -0.00178   0.03909  -0.04620  -0.00737   1.63115
   D69       -0.47401  -0.00037   0.04590  -0.01875   0.02733  -0.44668
   D70        2.12592  -0.00011  -0.01483   0.01498  -0.00068   2.12524
   D71       -2.04449   0.00245  -0.02849   0.02223  -0.00711  -2.05160
   D72       -0.25962   0.00063   0.01009   0.09108   0.10226  -0.15736
   D73        2.96687  -0.00093  -0.00231   0.07265   0.07130   3.03817
   D74        3.01511   0.00029   0.02481  -0.09965  -0.07530   2.93981
   D75        2.42029  -0.00032   0.00747  -0.18863  -0.18011   2.24018
   D76       -0.34309   0.00098   0.00038  -0.09023  -0.08752  -0.43061
   D77       -1.54814   0.00041   0.02131  -0.12523  -0.10355  -1.65169
   D78       -1.70853  -0.00198  -0.01217  -0.06444  -0.07685  -1.78538
   D79        1.34784  -0.00053   0.00038  -0.04658  -0.04613   1.30171
   D80        0.36122  -0.00113  -0.00574  -0.04162  -0.04742   0.31380
   D81       -2.86560   0.00032   0.00681  -0.02376  -0.01670  -2.88230
   D82        2.48238  -0.00181  -0.00730  -0.06756  -0.07512   2.40726
   D83       -0.74443  -0.00036   0.00524  -0.04970  -0.04440  -0.78883
   D84       -2.41814   0.00164  -0.03758   0.03089  -0.00640  -2.42455
   D85        2.65502  -0.00077   0.26655  -0.44417  -0.17336   2.48166
   D86       -1.88761   0.00083  -0.03523   0.13246   0.09283  -1.79479
   D87       -2.10720   0.00144  -0.03768   0.13659   0.10870  -1.99850
   D88        1.18163   0.00093  -0.01824   0.09337   0.07113   1.25276
   D89        2.86302   0.00133  -0.01819   0.13364   0.11443   2.97745
   D90       -3.10397   0.00080   0.00276  -0.02702  -0.02428  -3.12825
   D91        0.12138  -0.00084  -0.00939  -0.04563  -0.05500   0.06638
         Item               Value     Threshold  Converged?
 Maximum Force            0.010028     0.000450     NO 
 RMS     Force            0.002055     0.000300     NO 
 Maximum Displacement     0.655357     0.001800     NO 
 RMS     Displacement     0.141734     0.001200     NO 
 Predicted change in Energy=-1.174995D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 02:23:50 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.067275    4.941318    1.088709
      2          6           0       -9.231693    4.425460   -0.074773
      3          1           0      -10.881035    4.247212    1.267134
      4          1           0      -10.522851    5.905310    0.892418
      5          1           0       -9.467989    5.016229    1.991565
      6          6           0       -8.042728    5.308453   -0.445696
      7          8           0       -6.979672    4.814439   -0.792478
      8          8           0       -8.125898    6.601063   -0.321344
      9          1           0       -9.002454    6.914646   -0.090209
     10          7           0       -8.682547    3.083883    0.206119
     11          1           0       -9.836379    4.350223   -0.975647
     12          1           0       -8.661164    2.944511    1.205647
     13          1           0       -9.380641    2.420439   -0.122728
     14          1           0       -4.662853   -0.420525    1.005297
     15          1           0       -6.804556    0.418321    0.326906
     16          6           0       -4.330021    0.471077    0.484732
     17          7           0       -6.538483    0.840198   -0.550398
     18          1           0       -4.491780    1.333734    1.123399
     19          8           0       -5.212440    2.862427   -1.601702
     20          6           0       -5.114670    0.609044   -0.819879
     21          1           0       -3.266984    0.371601    0.295505
     22          1           0       -7.118492    0.423460   -1.265318
     23          6           0       -4.602013    1.806139   -1.588586
     24          8           0       -3.456957    1.737697   -2.203495
     25          1           0       -4.979418   -0.286329   -1.420505
     26          1           0       -3.042183    0.872895   -2.159376
     27         29           0       -7.026216    2.816177   -0.796307
     28         17           0       -8.312228    2.423645   -2.876280
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522497   0.000000
     3  H    1.084354   2.133733   0.000000
     4  H    1.084140   2.189179   1.737239   0.000000
     5  H    1.086234   2.162081   1.764338   1.763894   0.000000
     6  C    2.566705   1.526727   3.480805   2.880589   2.838486
     7  O    3.617770   2.395413   4.447964   4.072222   3.739430
     8  O    2.917524   2.452922   3.956597   2.775369   3.108449
     9  H    2.533321   2.499767   3.533646   2.072660   2.855607
    10  N    2.479214   1.476580   2.704152   3.437757   2.745669
    11  H    2.159693   1.087603   2.476285   2.525710   3.063270
    12  H    2.445007   2.039163   2.574614   3.511455   2.358103
    13  H    2.879909   2.011117   2.742262   3.805193   3.349028
    14  H    7.613416   6.747179   7.779597   8.623718   7.322592
    15  H    5.628781   4.702074   5.671165   6.652260   5.568278
    16  C    7.298214   6.322703   7.601785   8.249136   7.023366
    17  N    5.653161   4.509290   5.811104   6.603959   5.699370
    18  H    6.640935   5.784562   7.023646   7.571425   6.251171
    19  O    5.927016   4.574820   6.502371   6.609102   5.971610
    20  C    6.851248   5.663046   7.130418   7.760851   6.802858
    21  H    8.231370   7.221401   8.598733   9.144717   7.931056
    22  H    5.886239   4.679639   5.932211   6.804129   6.100897
    23  C    6.845900   5.530497   7.317109   7.616751   6.841043
    24  O    8.049727   6.715884   8.570873   8.768154   8.029932
    25  H    7.714321   6.487973   7.912363   8.626451   7.739936
    26  H    8.743801   7.434805   9.196445   9.518353   8.699915
    27  Cu   4.161436   2.823921   4.600574   4.961954   4.309839
    28  Cl   5.013981   3.563864   5.205003   5.586764   5.634997
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.222456   0.000000
     8  O    1.301238   2.174357   0.000000
     9  H    1.904548   2.999284   0.959223   0.000000
    10  N    2.404774   2.625224   3.599809   3.855502   0.000000
    11  H    2.101484   2.899970   2.901748   2.838256   2.081229
    12  H    2.949172   3.211938   3.998572   4.190190   1.009424
    13  H    3.199210   3.456075   4.369376   4.510208   1.017661
    14  H    6.808093   6.000375   7.940740   8.592847   5.392356
    15  H    5.103271   4.539773   6.355507   6.870734   3.262922
    16  C    6.168476   5.245637   7.255010   7.980086   5.084178
    17  N    4.715827   4.005976   5.979960   6.571290   3.194284
    18  H    5.556049   4.687803   6.560400   7.277747   4.633244
    19  O    3.915345   2.754687   4.909679   5.750591   3.919043
    20  C    5.549593   4.600470   6.724606   7.443649   4.461753
    21  H    6.908663   5.891228   7.924376   8.709526   6.057457
    22  H    5.038765   4.418545   6.329987   6.860444   3.418954
    23  C    5.040924   3.916237   6.083992   6.906943   4.637278
    24  O    6.072022   4.885369   6.999559   7.875235   5.909758
    25  H    6.452574   5.514823   7.651448   8.355151   5.264732
    26  H    6.900459   5.736550   7.876194   8.735505   6.503672
    27  Cu   2.714344   1.998808   3.969919   4.604513   1.954471
    28  Cl   3.781863   3.440034   4.900331   5.329887   3.173994
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.848718   0.000000
    13  H    2.158525   1.599024   0.000000
    14  H    7.310920   5.229733   5.621481   0.000000
    15  H    5.133074   3.255889   3.293457   2.398077   0.000000
    16  C    6.892058   5.039484   5.447732   1.084767   2.480124
    17  N    4.835000   3.466641   3.279928   2.743647   1.009177
    18  H    6.486134   4.470473   5.160884   1.766534   2.611765
    19  O    4.897580   4.447656   4.444842   4.228033   3.496858
    20  C    6.026211   4.704762   4.686756   2.143693   2.051147
    21  H    7.784742   6.045280   6.461382   1.754913   3.538020
    22  H    4.784379   3.852428   3.226570   3.449372   1.622886
    23  C    5.852063   5.057700   5.036009   3.419059   3.232080
    24  O    7.002137   6.337382   6.315517   4.050735   4.398875
    25  H    6.729456   5.557901   5.327437   2.450049   2.623186
    26  H    7.723609   6.869347   6.835122   3.783473   4.532515
    27  Cu   3.206630   2.587923   2.480652   4.394031   2.657151
    28  Cl   3.105986   4.129792   2.953568   6.039361   4.068759
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.466789   0.000000
    18  H    1.085468   2.689641   0.000000
    19  O    3.293998   2.636862   3.206623   0.000000
    20  C    1.528633   1.467411   2.165525   2.387162   0.000000
    21  H    1.084320   3.411428   1.763870   3.686245   2.171268
    22  H    3.292493   1.010540   3.665267   3.113639   2.061106
    23  C    2.480931   2.400165   2.755028   1.220056   1.512205
    24  O    3.097278   3.610268   3.507459   2.169998   2.436445
    25  H    2.150653   2.111121   3.055135   3.162562   1.086618
    26  H    2.968382   3.848896   3.618055   2.996541   2.481749
    27  Cu   3.796054   2.050085   3.508030   1.985090   2.919931
    28  Cl   5.564791   3.326139   5.637478   3.380202   4.212593
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.156076   0.000000
    23  C    2.718455   2.889458   0.000000
    24  O    2.854349   4.001778   1.301519   0.000000
    25  H    2.511970   2.259097   2.132864   2.650970   0.000000
    26  H    2.515606   4.197336   1.905208   0.960139   2.375418
    27  Cu   4.615174   2.439996   2.743108   3.985336   3.768892
    28  Cl   6.302824   2.832127   3.975571   4.949426   4.535511
                   26         27         28
    26  H    0.000000
    27  Cu   4.637545   0.000000
    28  Cl   5.540050   2.476731   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=1 Diff= 3.76D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.914649    0.149954   -1.360740
      2          6           0        2.754251   -0.194594   -0.437289
      3          1           0        4.089708   -0.687712   -2.026694
      4          1           0        4.844981    0.321373   -0.831157
      5          1           0        3.686056    1.028430   -1.957339
      6          6           0        2.392791    0.897915    0.566039
      7          8           0        1.226535    1.119352    0.857946
      8          8           0        3.322525    1.659692    1.064549
      9          1           0        4.212932    1.395141    0.825181
     10          7           0        1.523217   -0.483774   -1.199667
     11          1           0        2.986952   -1.075737    0.156274
     12          1           0        1.595983   -0.052806   -2.109562
     13          1           0        1.542227   -1.482317   -1.395077
     14          1           0       -3.578656    0.452534   -2.673342
     15          1           0       -1.579050   -0.771439   -2.169122
     16          6           0       -3.332845    0.926018   -1.728826
     17          7           0       -1.655914   -0.792382   -1.163095
     18          1           0       -2.534444    1.643331   -1.890869
     19          8           0       -1.494448    0.712574    0.996089
     20          6           0       -2.901022   -0.147729   -0.730170
     21          1           0       -4.212441    1.455890   -1.380548
     22          1           0       -1.631488   -1.763930   -0.886169
     23          6           0       -2.631830    0.495407    0.611723
     24          8           0       -3.627860    0.883712    1.354079
     25          1           0       -3.694542   -0.882144   -0.622014
     26          1           0       -4.490655    0.668017    0.992240
     27         29           0       -0.048312   -0.076712   -0.111296
     28         17           0        0.264846   -2.167962    1.178200
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8781039      0.3125605      0.3069182
 Leave Link  202 at Tue Jul 27 02:23:50 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1583.9171864699 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2161
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.88D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     156
 GePol: Fraction of low-weight points (<1% of avg)   =       7.22%
 GePol: Cavity surface area                          =    290.706 Ang**2
 GePol: Cavity volume                                =    303.096 Ang**3
 Leave Link  301 at Tue Jul 27 02:23:50 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.09D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.27D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 02:23:50 2021, MaxMem=  4294967296 cpu:         6.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 02:23:51 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.991130   -0.132750   -0.006188   -0.001067 Ang= -15.27 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7527 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04950125498    
 Leave Link  401 at Tue Jul 27 02:23:53 2021, MaxMem=  4294967296 cpu:        37.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14009763.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2160.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.96D-15 for   2149   1009.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   2160.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.22D-12 for   2078   1920.
 E= -2747.52143501540    
 DIIS: error= 1.41D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.52143501540     IErMin= 1 ErrMin= 1.41D-02
 ErrMax= 1.41D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-01 BMatP= 3.85D-01
 IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.13D-01 MaxDP=2.10D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.03D-02    CP:  1.86D+00
 E= -2744.87448801932     Delta-E=        2.646946996077 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.80D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.52143501540     IErMin= 1 ErrMin= 1.41D-02
 ErrMax= 6.80D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.16D+01 BMatP= 3.85D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.985D+00 0.149D-01
 Coeff:      0.985D+00 0.149D-01
 Gap=     0.026 Goal=   None    Shift=    0.000
 Gap=     0.406 Goal=   None    Shift=    0.000
 RMSDP=1.84D-01 MaxDP=3.02D+01 DE= 2.65D+00 OVMax= 5.59D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  9.58D-03    CP:  8.91D-01 -1.38D-02
 E= -2747.57523635830     Delta-E=       -2.700748338985 Rises=F Damp=F
 DIIS: error= 2.51D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.57523635830     IErMin= 3 ErrMin= 2.51D-03
 ErrMax= 2.51D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.72D-02 BMatP= 3.85D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-01 0.269D-01 0.987D+00
 Coeff:     -0.142D-01 0.269D-01 0.987D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.89D-03 MaxDP=5.71D-01 DE=-2.70D+00 OVMax= 1.19D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.47D-03    CP:  9.37D-01 -1.36D-02  1.01D+00
 E= -2747.57885658816     Delta-E=       -0.003620229856 Rises=F Damp=F
 DIIS: error= 6.45D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.57885658816     IErMin= 4 ErrMin= 6.45D-04
 ErrMax= 6.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-03 BMatP= 2.72D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-01 0.768D-02 0.271D+00 0.739D+00
 Coeff:     -0.174D-01 0.768D-02 0.271D+00 0.739D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.74D-03 MaxDP=2.40D-01 DE=-3.62D-03 OVMax= 9.32D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  7.74D-04    CP:  9.24D-01 -4.48D-03  9.91D-01  7.38D-01
 E= -2747.57935359157     Delta-E=       -0.000497003409 Rises=F Damp=F
 DIIS: error= 4.43D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.57935359157     IErMin= 5 ErrMin= 4.43D-04
 ErrMax= 4.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.18D-03 BMatP= 2.95D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.566D-02-0.817D-04 0.125D-01 0.381D+00 0.613D+00
 Coeff:     -0.566D-02-0.817D-04 0.125D-01 0.381D+00 0.613D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.92D-04 MaxDP=6.23D-02 DE=-4.97D-04 OVMax= 3.74D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.86D-04    CP:  9.28D-01 -6.14D-03  9.91D-01  8.05D-01  9.36D-01
 E= -2747.57957851396     Delta-E=       -0.000224922394 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.57957851396     IErMin= 6 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.33D-05 BMatP= 1.18D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.171D-02-0.765D-03 0.688D-03 0.863D-01 0.206D+00 0.710D+00
 Coeff:     -0.171D-02-0.765D-03 0.688D-03 0.863D-01 0.206D+00 0.710D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=2.35D-02 DE=-2.25D-04 OVMax= 9.62D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.34D-05    CP:  9.29D-01 -7.78D-03  9.91D-01  8.47D-01  8.60D-01
                    CP:  8.98D-01
 E= -2747.57959872606     Delta-E=       -0.000020212095 Rises=F Damp=F
 DIIS: error= 9.52D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.57959872606     IErMin= 7 ErrMin= 9.52D-05
 ErrMax= 9.52D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 7.33D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.227D-03-0.241D-03 0.493D-02-0.312D-01-0.469D-01 0.162D+00
 Coeff-Com:  0.912D+00
 Coeff:     -0.227D-03-0.241D-03 0.493D-02-0.312D-01-0.469D-01 0.162D+00
 Coeff:      0.912D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=9.53D-05 MaxDP=1.20D-02 DE=-2.02D-05 OVMax= 1.18D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.11D-05    CP:  9.28D-01 -8.05D-03  9.91D-01  8.40D-01  8.63D-01
                    CP:  9.46D-01  1.19D+00
 E= -2747.57960631660     Delta-E=       -0.000007590537 Rises=F Damp=F
 DIIS: error= 8.51D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.57960631660     IErMin= 8 ErrMin= 8.51D-05
 ErrMax= 8.51D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.67D-06 BMatP= 1.20D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.106D-03 0.962D-05 0.370D-03-0.194D-01-0.389D-01-0.545D-01
 Coeff-Com:  0.317D+00 0.796D+00
 Coeff:      0.106D-03 0.962D-05 0.370D-03-0.194D-01-0.389D-01-0.545D-01
 Coeff:      0.317D+00 0.796D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.09D-05 MaxDP=6.34D-03 DE=-7.59D-06 OVMax= 9.57D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.71D-05    CP:  9.28D-01 -7.93D-03  9.91D-01  8.37D-01  8.79D-01
                    CP:  9.60D-01  1.29D+00  1.37D+00
 E= -2747.57961044933     Delta-E=       -0.000004132733 Rises=F Damp=F
 DIIS: error= 7.89D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.57961044933     IErMin= 9 ErrMin= 7.89D-05
 ErrMax= 7.89D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.94D-06 BMatP= 3.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.844D-04 0.477D-04-0.881D-03 0.439D-02 0.663D-02-0.372D-01
 Coeff-Com: -0.168D+00 0.574D-01 0.114D+01
 Coeff:      0.844D-04 0.477D-04-0.881D-03 0.439D-02 0.663D-02-0.372D-01
 Coeff:     -0.168D+00 0.574D-01 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.64D-05 MaxDP=2.71D-03 DE=-4.13D-06 OVMax= 1.29D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.63D-05    CP:  9.28D-01 -8.00D-03  9.90D-01  8.39D-01  8.80D-01
                    CP:  9.80D-01  1.37D+00  1.62D+00  1.73D+00
 E= -2747.57961473413     Delta-E=       -0.000004284802 Rises=F Damp=F
 DIIS: error= 6.99D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.57961473413     IErMin=10 ErrMin= 6.99D-05
 ErrMax= 6.99D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-06 BMatP= 1.94D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-04-0.273D-05 0.357D-03 0.106D-01 0.213D-01 0.278D-01
 Coeff-Com: -0.210D+00-0.542D+00 0.579D-01 0.163D+01
 Coeff:     -0.332D-04-0.273D-05 0.357D-03 0.106D-01 0.213D-01 0.278D-01
 Coeff:     -0.210D+00-0.542D+00 0.579D-01 0.163D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.38D-05 MaxDP=4.82D-03 DE=-4.28D-06 OVMax= 2.27D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.92D-06    CP:  9.28D-01 -8.01D-03  9.89D-01  8.39D-01  8.84D-01
                    CP:  1.00D+00  1.49D+00  2.08D+00  3.00D+00  2.47D+00
 E= -2747.57962083698     Delta-E=       -0.000006102844 Rises=F Damp=F
 DIIS: error= 5.25D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.57962083698     IErMin=11 ErrMin= 5.25D-05
 ErrMax= 5.25D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.33D-07 BMatP= 1.46D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.129D-03-0.344D-04 0.121D-02 0.220D-03 0.344D-02 0.586D-01
 Coeff-Com:  0.103D+00-0.368D+00-0.127D+01 0.798D+00 0.168D+01
 Coeff:     -0.129D-03-0.344D-04 0.121D-02 0.220D-03 0.344D-02 0.586D-01
 Coeff:      0.103D+00-0.368D+00-0.127D+01 0.798D+00 0.168D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=7.21D-05 MaxDP=7.92D-03 DE=-6.10D-06 OVMax= 3.74D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.72D-05    CP:  9.28D-01 -7.94D-03  9.88D-01  8.37D-01  8.91D-01
                    CP:  1.04D+00  1.62D+00  2.83D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -2747.57962725638     Delta-E=       -0.000006419401 Rises=F Damp=F
 DIIS: error= 2.43D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.57962725638     IErMin=12 ErrMin= 2.43D-05
 ErrMax= 2.43D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.08D-07 BMatP= 9.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-04-0.204D-04-0.111D-02-0.299D-02-0.299D-02 0.209D-01
 Coeff-Com:  0.161D+00 0.970D-01-0.599D+00-0.546D+00 0.792D+00 0.108D+01
 Coeff:     -0.442D-04-0.204D-04-0.111D-02-0.299D-02-0.299D-02 0.209D-01
 Coeff:      0.161D+00 0.970D-01-0.599D+00-0.546D+00 0.792D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.58D-05 MaxDP=5.01D-03 DE=-6.42D-06 OVMax= 2.38D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.28D-01 -7.87D-03  9.87D-01  8.37D-01  8.99D-01
                    CP:  1.06D+00  1.70D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.80D+00
 E= -2747.57962908348     Delta-E=       -0.000001827099 Rises=F Damp=F
 DIIS: error= 7.19D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.57962908348     IErMin=13 ErrMin= 7.19D-06
 ErrMax= 7.19D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.28D-08 BMatP= 4.08D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-04 0.132D-05-0.120D-02-0.127D-02-0.122D-02-0.337D-02
 Coeff-Com:  0.464D-01 0.137D+00 0.109D+00-0.475D+00-0.156D+00 0.464D+00
 Coeff-Com:  0.883D+00
 Coeff:      0.253D-04 0.132D-05-0.120D-02-0.127D-02-0.122D-02-0.337D-02
 Coeff:      0.464D-01 0.137D+00 0.109D+00-0.475D+00-0.156D+00 0.464D+00
 Coeff:      0.883D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.98D-05 MaxDP=1.89D-03 DE=-1.83D-06 OVMax= 9.15D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.08D-06    CP:  9.28D-01 -7.86D-03  9.87D-01  8.38D-01  9.00D-01
                    CP:  1.07D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  1.45D+00
 E= -2747.57962931764     Delta-E=       -0.000000234161 Rises=F Damp=F
 DIIS: error= 3.64D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.57962931764     IErMin=14 ErrMin= 3.64D-06
 ErrMax= 3.64D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.61D-08 BMatP= 9.28D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-04 0.399D-05-0.282D-03-0.689D-05 0.853D-04-0.280D-02
 Coeff-Com: -0.676D-02 0.211D-01 0.109D+00-0.552D-01-0.155D+00-0.199D-01
 Coeff-Com:  0.266D+00 0.844D+00
 Coeff:      0.195D-04 0.399D-05-0.282D-03-0.689D-05 0.853D-04-0.280D-02
 Coeff:     -0.676D-02 0.211D-01 0.109D+00-0.552D-01-0.155D+00-0.199D-01
 Coeff:      0.266D+00 0.844D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.18D-06 MaxDP=6.52D-04 DE=-2.34D-07 OVMax= 1.72D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.80D-06    CP:  9.28D-01 -7.84D-03  9.87D-01  8.38D-01  9.02D-01
                    CP:  1.08D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.14D+00  1.55D+00  1.42D+00
 E= -2747.57962933804     Delta-E=       -0.000000020407 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.57962933804     IErMin=15 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.40D-09 BMatP= 1.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.661D-06 0.230D-06 0.234D-03 0.365D-03 0.395D-03 0.784D-03
 Coeff-Com: -0.146D-01-0.381D-01-0.871D-02 0.129D+00 0.102D-01-0.137D+00
 Coeff-Com: -0.195D+00 0.221D+00 0.103D+01
 Coeff:     -0.661D-06 0.230D-06 0.234D-03 0.365D-03 0.395D-03 0.784D-03
 Coeff:     -0.146D-01-0.381D-01-0.871D-02 0.129D+00 0.102D-01-0.137D+00
 Coeff:     -0.195D+00 0.221D+00 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.42D-06 MaxDP=4.98D-04 DE=-2.04D-08 OVMax= 6.71D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.79D-07    CP:  9.28D-01 -7.83D-03  9.87D-01  8.38D-01  9.03D-01
                    CP:  1.08D+00  1.74D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00  1.59D+00  1.80D+00  1.65D+00
 E= -2747.57962934864     Delta-E=       -0.000000010592 Rises=F Damp=F
 DIIS: error= 2.50D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.57962934864     IErMin=16 ErrMin= 2.50D-06
 ErrMax= 2.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.31D-09 BMatP= 6.40D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.619D-05-0.330D-06 0.157D-03-0.834D-04-0.312D-03 0.306D-03
 Coeff-Com:  0.185D-02-0.718D-02-0.316D-01 0.207D-01 0.466D-01-0.112D-02
 Coeff-Com: -0.900D-01-0.240D+00 0.102D+00 0.120D+01
 Coeff:     -0.619D-05-0.330D-06 0.157D-03-0.834D-04-0.312D-03 0.306D-03
 Coeff:      0.185D-02-0.718D-02-0.316D-01 0.207D-01 0.466D-01-0.112D-02
 Coeff:     -0.900D-01-0.240D+00 0.102D+00 0.120D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=1.88D-04 DE=-1.06D-08 OVMax= 6.86D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.61D-07    CP:  9.28D-01 -7.85D-03  9.87D-01  8.38D-01  9.03D-01
                    CP:  1.08D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00  1.59D+00  1.96D+00  1.84D+00
                    CP:  1.77D+00
 E= -2747.57962935644     Delta-E=       -0.000000007806 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.57962935644     IErMin=17 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-09 BMatP= 3.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.244D-05-0.616D-06-0.262D-03-0.984D-04 0.157D-03-0.545D-03
 Coeff-Com:  0.841D-02 0.296D-01 0.251D-01-0.100D+00-0.320D-01 0.930D-01
 Coeff-Com:  0.188D+00-0.499D-01-0.824D+00-0.606D+00 0.227D+01
 Coeff:      0.244D-05-0.616D-06-0.262D-03-0.984D-04 0.157D-03-0.545D-03
 Coeff:      0.841D-02 0.296D-01 0.251D-01-0.100D+00-0.320D-01 0.930D-01
 Coeff:      0.188D+00-0.499D-01-0.824D+00-0.606D+00 0.227D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.42D-06 MaxDP=1.51D-04 DE=-7.81D-09 OVMax= 1.32D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.16D-07    CP:  9.28D-01 -7.85D-03  9.87D-01  8.38D-01  9.03D-01
                    CP:  1.08D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.15D+00  1.60D+00  2.07D+00  2.04D+00
                    CP:  2.87D+00  2.38D+00
 E= -2747.57962936654     Delta-E=       -0.000000010094 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.57962936654     IErMin=18 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.05D-10 BMatP= 2.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.330D-05 0.539D-06-0.119D-03 0.589D-04 0.228D-03-0.381D-03
 Coeff-Com: -0.297D-03 0.821D-02 0.224D-01-0.250D-01-0.312D-01 0.123D-01
 Coeff-Com:  0.708D-01 0.129D+00-0.155D+00-0.735D+00 0.253D+00 0.145D+01
 Coeff:      0.330D-05 0.539D-06-0.119D-03 0.589D-04 0.228D-03-0.381D-03
 Coeff:     -0.297D-03 0.821D-02 0.224D-01-0.250D-01-0.312D-01 0.123D-01
 Coeff:      0.708D-01 0.129D+00-0.155D+00-0.735D+00 0.253D+00 0.145D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.07D-06 MaxDP=9.86D-05 DE=-1.01D-08 OVMax= 1.04D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.47D-07    CP:  9.28D-01 -7.85D-03  9.87D-01  8.38D-01  9.03D-01
                    CP:  1.08D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  1.61D+00  2.06D+00  2.09D+00
                    CP:  3.00D+00  3.00D+00  2.02D+00
 E= -2747.57962937070     Delta-E=       -0.000000004167 Rises=F Damp=F
 DIIS: error= 5.55D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.57962937070     IErMin=19 ErrMin= 5.55D-07
 ErrMax= 5.55D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.45D-10 BMatP= 8.05D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-06 0.671D-07 0.891D-04 0.264D-04-0.586D-04 0.309D-03
 Coeff-Com: -0.318D-02-0.117D-01-0.912D-02 0.384D-01 0.108D-01-0.354D-01
 Coeff-Com: -0.692D-01 0.437D-01 0.332D+00 0.140D+00-0.985D+00 0.300D+00
 Coeff-Com:  0.125D+01
 Coeff:     -0.131D-06 0.671D-07 0.891D-04 0.264D-04-0.586D-04 0.309D-03
 Coeff:     -0.318D-02-0.117D-01-0.912D-02 0.384D-01 0.108D-01-0.354D-01
 Coeff:     -0.692D-01 0.437D-01 0.332D+00 0.140D+00-0.985D+00 0.300D+00
 Coeff:      0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.10D-07 MaxDP=9.56D-05 DE=-4.17D-09 OVMax= 5.96D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.80D-07    CP:  9.28D-01 -7.85D-03  9.87D-01  8.38D-01  9.03D-01
                    CP:  1.08D+00  1.75D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  1.61D+00  2.04D+00  2.01D+00
                    CP:  3.00D+00  3.00D+00  2.64D+00  1.84D+00
 E= -2747.57962937171     Delta-E=       -0.000000001004 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962937171     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.85D-11 BMatP= 2.45D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.534D-06-0.700D-07 0.348D-04-0.186D-04-0.696D-04 0.111D-03
 Coeff-Com: -0.174D-03-0.313D-02-0.585D-02 0.915D-02 0.822D-02-0.638D-02
 Coeff-Com: -0.219D-01-0.236D-01 0.666D-01 0.179D+00-0.164D+00-0.292D+00
 Coeff-Com:  0.148D+00 0.111D+01
 Coeff:     -0.534D-06-0.700D-07 0.348D-04-0.186D-04-0.696D-04 0.111D-03
 Coeff:     -0.174D-03-0.313D-02-0.585D-02 0.915D-02 0.822D-02-0.638D-02
 Coeff:     -0.219D-01-0.236D-01 0.666D-01 0.179D+00-0.164D+00-0.292D+00
 Coeff:      0.148D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.98D-07 MaxDP=2.62D-05 DE=-1.00D-09 OVMax= 1.75D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.57962937183     Delta-E=       -0.000000000117 Rises=F Damp=F
 DIIS: error= 9.43D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962937183     IErMin=20 ErrMin= 9.43D-08
 ErrMax= 9.43D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-11 BMatP= 4.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-06-0.118D-04-0.760D-05 0.225D-06-0.313D-04 0.707D-03
 Coeff-Com:  0.191D-02 0.654D-03-0.640D-02-0.516D-03 0.642D-02 0.103D-01
 Coeff-Com: -0.175D-01-0.630D-01 0.190D-01 0.198D+00-0.163D+00-0.263D+00
 Coeff-Com:  0.328D+00 0.950D+00
 Coeff:     -0.183D-06-0.118D-04-0.760D-05 0.225D-06-0.313D-04 0.707D-03
 Coeff:      0.191D-02 0.654D-03-0.640D-02-0.516D-03 0.642D-02 0.103D-01
 Coeff:     -0.175D-01-0.630D-01 0.190D-01 0.198D+00-0.163D+00-0.263D+00
 Coeff:      0.328D+00 0.950D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.67D-08 MaxDP=8.83D-06 DE=-1.17D-10 OVMax= 5.75D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.68D-08    CP:  1.00D+00
 E= -2747.57962937182     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 6.62D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57962937183     IErMin=20 ErrMin= 6.62D-08
 ErrMax= 6.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.54D-12 BMatP= 1.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-04 0.757D-05 0.270D-04-0.186D-04 0.157D-03 0.120D-02
 Coeff-Com:  0.171D-02-0.360D-02-0.255D-02 0.307D-02 0.804D-02 0.366D-02
 Coeff-Com: -0.323D-01-0.512D-01 0.909D-01 0.593D-01-0.104D+00-0.295D+00
 Coeff-Com:  0.202D+00 0.112D+01
 Coeff:     -0.130D-04 0.757D-05 0.270D-04-0.186D-04 0.157D-03 0.120D-02
 Coeff:      0.171D-02-0.360D-02-0.255D-02 0.307D-02 0.804D-02 0.366D-02
 Coeff:     -0.323D-01-0.512D-01 0.909D-01 0.593D-01-0.104D+00-0.295D+00
 Coeff:      0.202D+00 0.112D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=6.05D-08 MaxDP=9.45D-06 DE= 5.46D-12 OVMax= 3.17D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.13D-08    CP:  1.00D+00  1.57D+00
 E= -2747.57962937184     Delta-E=       -0.000000000022 Rises=F Damp=F
 DIIS: error= 4.83D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962937184     IErMin=20 ErrMin= 4.83D-08
 ErrMax= 4.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-12 BMatP= 5.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-07-0.896D-06-0.928D-05-0.897D-04-0.107D-03 0.136D-03
 Coeff-Com:  0.429D-03-0.225D-03-0.520D-03-0.635D-03 0.400D-02 0.912D-02
 Coeff-Com: -0.975D-02-0.342D-01 0.400D-01 0.545D-01-0.692D-01-0.239D+00
 Coeff-Com: -0.878D-01 0.133D+01
 Coeff:     -0.385D-07-0.896D-06-0.928D-05-0.897D-04-0.107D-03 0.136D-03
 Coeff:      0.429D-03-0.225D-03-0.520D-03-0.635D-03 0.400D-02 0.912D-02
 Coeff:     -0.975D-02-0.342D-01 0.400D-01 0.545D-01-0.692D-01-0.239D+00
 Coeff:     -0.878D-01 0.133D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=4.34D-08 MaxDP=8.59D-06 DE=-2.18D-11 OVMax= 1.80D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.99D-08    CP:  1.00D+00  1.88D+00  1.40D+00
 E= -2747.57962937173     Delta-E=        0.000000000115 Rises=F Damp=F
 DIIS: error= 3.67D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57962937184     IErMin=20 ErrMin= 3.67D-08
 ErrMax= 3.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-12 BMatP= 2.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.169D-06-0.979D-05-0.301D-04-0.178D-04 0.438D-04-0.217D-04
 Coeff-Com:  0.808D-04-0.199D-04-0.244D-03-0.102D-03 0.324D-02 0.424D-02
 Coeff-Com: -0.121D-01-0.693D-02 0.223D-01 0.590D-01-0.778D-01-0.314D+00
 Coeff-Com:  0.219D+00 0.110D+01
 Coeff:     -0.169D-06-0.979D-05-0.301D-04-0.178D-04 0.438D-04-0.217D-04
 Coeff:      0.808D-04-0.199D-04-0.244D-03-0.102D-03 0.324D-02 0.424D-02
 Coeff:     -0.121D-01-0.693D-02 0.223D-01 0.590D-01-0.778D-01-0.314D+00
 Coeff:      0.219D+00 0.110D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.09D-08 MaxDP=2.81D-06 DE= 1.15D-10 OVMax= 1.14D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.42D-08    CP:  1.00D+00  2.01D+00  1.41D+00  1.54D+00
 E= -2747.57962937190     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 2.86D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962937190     IErMin=20 ErrMin= 2.86D-08
 ErrMax= 2.86D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.43D-13 BMatP= 1.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.510D-07 0.662D-04 0.130D-03-0.482D-04-0.449D-03 0.150D-03
 Coeff-Com:  0.483D-03 0.495D-03-0.332D-02-0.695D-02 0.900D-02 0.255D-01
 Coeff-Com: -0.342D-01-0.395D-01 0.673D-01 0.180D+00 0.101D-02-0.104D+01
 Coeff-Com:  0.250D+00 0.159D+01
 Coeff:      0.510D-07 0.662D-04 0.130D-03-0.482D-04-0.449D-03 0.150D-03
 Coeff:      0.483D-03 0.495D-03-0.332D-02-0.695D-02 0.900D-02 0.255D-01
 Coeff:     -0.342D-01-0.395D-01 0.673D-01 0.180D+00 0.101D-02-0.104D+01
 Coeff:      0.250D+00 0.159D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.85D-08 MaxDP=3.54D-06 DE=-1.75D-10 OVMax= 1.63D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.70D-08    CP:  1.00D+00  2.05D+00  1.34D+00  2.13D+00  2.34D+00
 E= -2747.57962937192     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 1.76D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.57962937192     IErMin=20 ErrMin= 1.76D-08
 ErrMax= 1.76D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.34D-13 BMatP= 7.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04 0.482D-04 0.485D-04-0.796D-04-0.118D-03 0.731D-04
 Coeff-Com:  0.270D-03-0.153D-03-0.299D-02-0.156D-02 0.998D-02 0.873D-03
 Coeff-Com: -0.184D-01-0.269D-01 0.705D-01 0.179D+00-0.253D+00-0.614D+00
 Coeff-Com:  0.186D+00 0.147D+01
 Coeff:      0.157D-04 0.482D-04 0.485D-04-0.796D-04-0.118D-03 0.731D-04
 Coeff:      0.270D-03-0.153D-03-0.299D-02-0.156D-02 0.998D-02 0.873D-03
 Coeff:     -0.184D-01-0.269D-01 0.705D-01 0.179D+00-0.253D+00-0.614D+00
 Coeff:      0.186D+00 0.147D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=2.44D-08 MaxDP=2.87D-06 DE=-1.91D-11 OVMax= 1.41D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  8.43D-09    CP:  1.00D+00  2.09D+00  1.30D+00  2.47D+00  3.00D+00
                    CP:  1.75D+00
 E= -2747.57962937189     Delta-E=        0.000000000033 Rises=F Damp=F
 DIIS: error= 8.49D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.57962937192     IErMin=20 ErrMin= 8.49D-09
 ErrMax= 8.49D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-13 BMatP= 3.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.166D-04-0.194D-04 0.123D-03-0.994D-04-0.107D-03-0.271D-04
 Coeff-Com:  0.167D-02 0.198D-02-0.593D-02-0.909D-02 0.201D-01 0.135D-01
 Coeff-Com: -0.512D-01-0.733D-01 0.799D-01 0.518D+00-0.436D+00-0.891D+00
 Coeff-Com:  0.643D+00 0.119D+01
 Coeff:     -0.166D-04-0.194D-04 0.123D-03-0.994D-04-0.107D-03-0.271D-04
 Coeff:      0.167D-02 0.198D-02-0.593D-02-0.909D-02 0.201D-01 0.135D-01
 Coeff:     -0.512D-01-0.733D-01 0.799D-01 0.518D+00-0.436D+00-0.891D+00
 Coeff:      0.643D+00 0.119D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=2.25D-06 DE= 3.27D-11 OVMax= 1.08D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  6.50D-09    CP:  1.00D+00  2.17D+00  1.29D+00  2.80D+00  3.00D+00
                    CP:  2.15D+00  2.12D+00
 E= -2747.57962937186     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 1.58D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.57962937192     IErMin=20 ErrMin= 1.58D-09
 ErrMax= 1.58D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.03D-14 BMatP= 1.26D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.173D-04 0.158D-05 0.316D-04 0.281D-05-0.540D-04-0.138D-03
 Coeff-Com:  0.342D-03 0.678D-03-0.120D-02-0.105D-02 0.265D-02 0.652D-02
 Coeff-Com: -0.112D-01-0.336D-01 0.373D-01 0.118D+00-0.272D-01-0.279D+00
 Coeff-Com:  0.105D-01 0.118D+01
 Coeff:     -0.173D-04 0.158D-05 0.316D-04 0.281D-05-0.540D-04-0.138D-03
 Coeff:      0.342D-03 0.678D-03-0.120D-02-0.105D-02 0.265D-02 0.652D-02
 Coeff:     -0.112D-01-0.336D-01 0.373D-01 0.118D+00-0.272D-01-0.279D+00
 Coeff:      0.105D-01 0.118D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=8.25D-09 MaxDP=1.92D-06 DE= 2.91D-11 OVMax= 2.37D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.63D-09    CP:  1.00D+00  2.22D+00  1.39D+00  2.95D+00  3.00D+00
                    CP:  2.09D+00  2.18D+00  1.29D+00
 E= -2747.57962937186     Delta-E=       -0.000000000003 Rises=F Damp=F
 DIIS: error= 5.76D-10 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.57962937192     IErMin=20 ErrMin= 5.76D-10
 ErrMax= 5.76D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-15 BMatP= 1.03D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.07D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.07D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.16D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.16D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.20D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.659D-04 0.165D-03 0.673D-04-0.100D-02 0.165D-04 0.399D-02
 Coeff-Com:  0.204D-02-0.113D-01-0.276D-01 0.571D-01 0.578D-01-0.114D+00
 Coeff-Com: -0.881D-01 0.268D+00 0.853D+00
 Coeff:      0.659D-04 0.165D-03 0.673D-04-0.100D-02 0.165D-04 0.399D-02
 Coeff:      0.204D-02-0.113D-01-0.276D-01 0.571D-01 0.578D-01-0.114D+00
 Coeff:     -0.881D-01 0.268D+00 0.853D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.297 Goal=   None    Shift=    0.000
 RMSDP=1.96D-09 MaxDP=2.91D-07 DE=-2.73D-12 OVMax= 3.49D-08

 Error on total polarization charges =  0.01484
 SCF Done:  E(UBHandHLYP) =  -2747.57962937     A.U. after   29 cycles
            NFock= 29  Conv=0.20D-08     -V/T= 2.0030
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.739254815532D+03 PE=-9.675141787637D+03 EE= 2.604390156263D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 02:28:14 2021, MaxMem=  4294967296 cpu:      4132.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18000934D+03


 **** Warning!!: The largest beta MO coefficient is  0.17651137D+03

 Leave Link  801 at Tue Jul 27 02:28:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 02:28:16 2021, MaxMem=  4294967296 cpu:        24.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 02:28:16 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     249
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 02:32:39 2021, MaxMem=  4294967296 cpu:      4199.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.89D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D+01 5.87D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 7.89D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 3.00D-03 4.69D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.43D-05 5.96D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 3.01D-07 3.39D-05.
     84 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.81D-09 3.07D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.65D-11 1.89D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.16D-13 1.65D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.41D-15 2.27D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.36D-15 2.95D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.41 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 02:49:58 2021, MaxMem=  4294967296 cpu:     16617.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     249
 Leave Link  701 at Tue Jul 27 02:50:06 2021, MaxMem=  4294967296 cpu:       135.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 02:50:06 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 02:53:36 2021, MaxMem=  4294967296 cpu:      3353.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.45146103D-01 1.23083444D+00-5.58742642D+00
 Polarizability= 1.82816943D+02 6.72791164D-02 1.39892460D+02
                -3.01823849D-01 2.60111753D+00 1.43528970D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000098848   -0.000231940   -0.000065876
      2        6           0.004852196    0.005535059   -0.000676467
      3        1           0.000082570   -0.000245029    0.000328126
      4        1           0.000127330    0.000844370   -0.001547931
      5        1          -0.000426587    0.000666228    0.000054117
      6        6           0.001363455   -0.001160757    0.013067560
      7        8          -0.007135889    0.005074365    0.000345522
      8        8           0.000350005   -0.000048841   -0.007299036
      9        1          -0.000302616   -0.000285445    0.001191158
     10        7          -0.026482760   -0.004565849    0.001640417
     11        1           0.000359421    0.000682248    0.000080629
     12        1           0.006808983   -0.000093130    0.002638734
     13        1           0.006828388   -0.000153751    0.000651718
     14        1           0.000178015    0.000042413   -0.000084261
     15        1          -0.000234035    0.000138494    0.000042037
     16        6          -0.000078008   -0.000383458    0.000094803
     17        7          -0.001621773    0.000140418    0.001536458
     18        1           0.000211433    0.000187188   -0.000093728
     19        8           0.001628700   -0.002044630   -0.001531107
     20        6          -0.000307145   -0.000717394    0.000237575
     21        1          -0.000185010   -0.000118276    0.000472632
     22        1           0.000871224   -0.002627872   -0.000369596
     23        6           0.002419144    0.000396312    0.001357089
     24        8          -0.000231147    0.000304143   -0.000108669
     25        1           0.000146792    0.000693003   -0.000299912
     26        1          -0.000066872   -0.000753850   -0.000503850
     27       29           0.012048866   -0.000696069   -0.007695987
     28       17          -0.001303524   -0.000577950   -0.003462154
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026482760 RMS     0.004143120
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 02:53:36 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009207226 RMS     0.001410436
 Search for a local minimum.
 Step number  23 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .14104D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -8.55D-03 DEPred=-1.17D-02 R= 7.28D-01
 TightC=F SS=  1.41D+00  RLast= 1.32D+00 DXNew= 4.5523D+00 3.9522D+00
 Trust test= 7.28D-01 RLast= 1.32D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  0 -1  1  1  0  0  0  0  1  0  0  0  0  0  0  0  0
 ITU=  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00021   0.00063   0.00073   0.00122   0.00149
     Eigenvalues ---    0.00224   0.00279   0.00347   0.00476   0.00627
     Eigenvalues ---    0.01062   0.01130   0.01285   0.01398   0.01873
     Eigenvalues ---    0.02438   0.02732   0.02742   0.03025   0.03336
     Eigenvalues ---    0.03573   0.03740   0.04179   0.04272   0.04430
     Eigenvalues ---    0.04621   0.04703   0.04788   0.04865   0.04904
     Eigenvalues ---    0.05017   0.05363   0.05712   0.06463   0.06865
     Eigenvalues ---    0.07562   0.09700   0.11177   0.11905   0.12498
     Eigenvalues ---    0.13186   0.13244   0.13517   0.14578   0.14705
     Eigenvalues ---    0.16504   0.16602   0.16822   0.16854   0.17230
     Eigenvalues ---    0.18965   0.19319   0.21200   0.24039   0.24444
     Eigenvalues ---    0.28840   0.29242   0.31763   0.32267   0.33303
     Eigenvalues ---    0.35846   0.36011   0.36037   0.36228   0.36373
     Eigenvalues ---    0.36406   0.36601   0.36992   0.37014   0.44440
     Eigenvalues ---    0.47908   0.48000   0.48219   0.51365   0.55601
     Eigenvalues ---    0.56276   0.67096   0.83257
 Eigenvalue     1 is  -2.10D-04 should be greater than     0.000000 Eigenvector:
                          D44       D75       D43       D41       D47
   1                   -0.33256   0.31822  -0.29421  -0.23063  -0.22088
                          D52       D36       D40       D29       D35
   1                   -0.22028  -0.19556  -0.17294   0.14372  -0.13786
 RFO step:  Lambda=-5.39552867D-03 EMin=-2.09793444D-04
 Quintic linear search produced a step of -0.12837.
 Iteration  1 RMS(Cart)=  0.09220438 RMS(Int)=  0.01611713
 Iteration  2 RMS(Cart)=  0.02649799 RMS(Int)=  0.00200457
 Iteration  3 RMS(Cart)=  0.00045077 RMS(Int)=  0.00194517
 Iteration  4 RMS(Cart)=  0.00000768 RMS(Int)=  0.00194517
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00194517
 ITry= 1 IFail=0 DXMaxC= 4.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87710  -0.00052   0.00019   0.00004   0.00023   2.87734
    R2        2.04913   0.00016  -0.00006  -0.00005  -0.00011   2.04902
    R3        2.04873   0.00097   0.00068   0.00202   0.00270   2.05143
    R4        2.05269  -0.00014  -0.00007   0.00078   0.00071   2.05339
    R5        2.88510  -0.00191   0.00167  -0.01759  -0.01293   2.87217
    R6        2.79033   0.00399  -0.00505   0.00079   0.00011   2.79044
    R7        2.05527  -0.00032  -0.00020  -0.00025  -0.00044   2.05483
    R8        2.31011  -0.00277  -0.00026  -0.00403  -0.00345   2.30665
    R9        2.45898  -0.00091  -0.00030  -0.00032  -0.00062   2.45837
   R10        5.12937   0.00177  -0.01039   0.06204   0.04798   5.17735
   R11        5.20560   0.00371  -0.01422   0.12218   0.11460   5.32020
   R12        3.77720   0.00113  -0.00826   0.01039  -0.00512   3.77208
   R13        1.81267   0.00047   0.00006   0.00016   0.00022   1.81289
   R14        1.90754   0.00277  -0.00170   0.00639   0.00469   1.91223
   R15        1.92310  -0.00433  -0.00137  -0.01345  -0.01721   1.90589
   R16        3.69341   0.00921   0.01075   0.10412   0.11375   3.80716
   R17        4.68775   0.00047  -0.04724   0.10904   0.06378   4.75153
   R18        2.04991  -0.00012  -0.00007  -0.00033  -0.00040   2.04951
   R19        1.90707   0.00003   0.00003   0.00022   0.00025   1.90732
   R20        2.05124   0.00005   0.00003   0.00029   0.00031   2.05155
   R21        2.88870   0.00039   0.00050  -0.00130  -0.00080   2.88790
   R22        2.04907  -0.00026  -0.00009  -0.00113  -0.00122   2.04785
   R23        2.77300   0.00031  -0.00077   0.00493   0.00336   2.77636
   R24        1.90964   0.00034   0.00041   0.00195   0.00202   1.91167
   R25        2.30557   0.00120   0.00002   0.00146   0.00085   2.30642
   R26        3.75128   0.00055  -0.00319   0.02745   0.02224   3.77351
   R27        2.85765   0.00056  -0.00123   0.00443   0.00132   2.85897
   R28        2.05341  -0.00038  -0.00025   0.00004  -0.00020   2.05321
   R29        4.61092   0.00207  -0.01866   0.06312   0.04555   4.65647
   R30        2.45951   0.00006  -0.00025   0.00008  -0.00017   2.45935
   R31        1.81440   0.00062   0.00017   0.00131   0.00148   1.81588
   R32        4.68034   0.00367  -0.01481   0.05879   0.04397   4.72432
    A1        1.89729   0.00039  -0.00031   0.00265   0.00235   1.89964
    A2        1.97527  -0.00241  -0.00258  -0.01069  -0.01328   1.96199
    A3        1.93452   0.00125   0.00199  -0.00129   0.00069   1.93521
    A4        1.85835   0.00079   0.00043   0.00495   0.00539   1.86374
    A5        1.89802  -0.00036  -0.00094   0.00386   0.00292   1.90093
    A6        1.89759   0.00036   0.00136   0.00126   0.00259   1.90018
    A7        2.00106  -0.00138  -0.00118  -0.01841  -0.02136   1.97970
    A8        1.94613   0.00128   0.00484   0.00847   0.01515   1.96128
    A9        1.92975  -0.00043  -0.00273  -0.00845  -0.01092   1.91883
   A10        1.85675   0.00060   0.00004   0.01507   0.01632   1.87307
   A11        1.84600   0.00008   0.00118  -0.00001   0.00132   1.84732
   A12        1.87705  -0.00013  -0.00237   0.00484   0.00033   1.87739
   A13        2.10879   0.00140  -0.00086   0.00802   0.00333   2.11212
   A14        2.09616  -0.00081   0.00176   0.00291   0.00606   2.10222
   A15        1.36125   0.00213  -0.00119   0.03029   0.02721   1.38847
   A16        2.07616  -0.00057  -0.00116  -0.00884  -0.00794   2.06822
   A17        2.81888  -0.00124  -0.00319  -0.02258  -0.02713   2.79175
   A18        2.75868   0.00126  -0.00110   0.03975   0.03056   2.78925
   A19        1.98907  -0.00067  -0.00082  -0.00096  -0.00177   1.98729
   A20        1.89831   0.00273   0.01600   0.00979   0.02714   1.92545
   A21        1.85015   0.00720   0.01594   0.04530   0.06101   1.91116
   A22        1.91990  -0.00244  -0.00915   0.02068   0.00566   1.92556
   A23        1.81779   0.00048   0.02312   0.01531   0.04221   1.86000
   A24        2.06122  -0.00306  -0.01414  -0.09256  -0.10403   1.95719
   A25        1.90195   0.00011   0.00037   0.00138   0.00174   1.90369
   A26        1.90313  -0.00002   0.00029   0.00028   0.00058   1.90370
   A27        1.88509  -0.00032   0.00006  -0.00360  -0.00354   1.88155
   A28        1.93257  -0.00011  -0.00077   0.00298   0.00221   1.93478
   A29        1.89831  -0.00027   0.00024  -0.00406  -0.00382   1.89449
   A30        1.94182   0.00059  -0.00016   0.00284   0.00268   1.94450
   A31        1.92796   0.00025  -0.00199  -0.00061  -0.00357   1.92438
   A32        1.86638  -0.00017  -0.00002  -0.00607  -0.00636   1.86001
   A33        1.94123  -0.00026   0.00548  -0.01333  -0.00610   1.93513
   A34        2.01819   0.00059  -0.00371   0.00116  -0.00177   2.01642
   A35        1.93429  -0.00025  -0.00219   0.00493   0.00282   1.93711
   A36        1.90845   0.00046  -0.00292   0.01647   0.01435   1.92280
   A37        1.91079   0.00012   0.00035   0.00363   0.00371   1.91450
   A38        1.87297   0.00000   0.00078  -0.00023  -0.00077   1.87220
   A39        1.93059   0.00006   0.00128  -0.00705  -0.00522   1.92537
   A40        1.90617  -0.00040   0.00264  -0.01792  -0.01521   1.89096
   A41        0.97388   0.00019   0.00249  -0.03079  -0.02761   0.94627
   A42        2.11907  -0.00033  -0.00104   0.00388   0.00111   2.12017
   A43        2.07217   0.00044   0.00116  -0.00116   0.00080   2.07297
   A44        2.09070  -0.00008  -0.00036  -0.00148  -0.00105   2.08965
   A45        1.98856  -0.00006  -0.00061   0.00406   0.00346   1.99202
   A46        1.03633  -0.00023   0.00056  -0.01591  -0.01215   1.02417
   A47        1.32427   0.00060   0.00867  -0.02430  -0.01420   1.31007
   A48        1.95324  -0.00009  -0.00144   0.02729   0.02872   1.98196
   A49        2.71665   0.00097  -0.00577   0.02384   0.01670   2.73335
   A50        1.63038   0.00043   0.00442   0.00404   0.00781   1.63819
   A51        1.45234  -0.00123   0.00150  -0.02461  -0.02089   1.43145
   A52        1.75287  -0.00043   0.00989  -0.03774  -0.02652   1.72635
   A53        2.94949   0.00074   0.00546  -0.01103  -0.00340   2.94609
   A54        1.74380   0.00007   0.00632  -0.02492  -0.01701   1.72680
   A55        2.93738  -0.00037   0.00115  -0.03226  -0.03623   2.90114
   A56        1.77303   0.00080  -0.00884   0.03574   0.02336   1.79638
   A57        1.58320   0.00032   0.00002   0.02203   0.02384   1.60704
   A58        1.43019   0.00044  -0.01656   0.04845   0.02896   1.45915
   A59        1.27650   0.00176  -0.00475   0.03684   0.03161   1.30811
   A60        1.55021  -0.00052   0.00881  -0.03344  -0.02737   1.52284
   A61        1.70862  -0.00004  -0.00223   0.03906   0.03827   1.74689
   A62        1.22762   0.00052  -0.00328   0.01679   0.01255   1.24017
   A63        2.89028   0.00021  -0.00631   0.01418   0.00926   2.89954
   A64        3.27751   0.00051   0.00724   0.00299   0.01451   3.29203
   A65        3.42723   0.00022  -0.00722   0.09004   0.08445   3.51168
   A66        3.28847  -0.00193   0.00548  -0.08134  -0.07821   3.21026
    D1        3.13902  -0.00071  -0.00107   0.02090   0.01929  -3.12487
    D2       -1.03306   0.00007   0.00189   0.03385   0.03666  -0.99640
    D3        1.05435   0.00046   0.00018   0.03986   0.03964   1.09399
    D4        1.07818  -0.00047   0.00015   0.01950   0.01914   1.09731
    D5       -3.09390   0.00030   0.00311   0.03244   0.03650  -3.05740
    D6       -1.00648   0.00070   0.00140   0.03846   0.03948  -0.96701
    D7       -1.05900  -0.00014  -0.00122   0.02654   0.02478  -1.03421
    D8        1.05211   0.00063   0.00174   0.03949   0.04215   1.09426
    D9        3.13953   0.00102   0.00003   0.04550   0.04512  -3.09854
   D10        2.48300   0.00181   0.02528  -0.07606  -0.05298   2.43002
   D11       -0.58882   0.00139   0.02906  -0.11077  -0.08427  -0.67309
   D12        2.48127   0.00167   0.01947  -0.05854  -0.03741   2.44387
   D13        0.32342   0.00063   0.01981  -0.08605  -0.07029   0.25313
   D14       -2.74839   0.00020   0.02359  -0.12076  -0.10158  -2.84998
   D15        0.32170   0.00049   0.01400  -0.06854  -0.05472   0.26698
   D16       -1.66934   0.00047   0.02195  -0.09818  -0.07860  -1.74794
   D17        1.54203   0.00005   0.02573  -0.13289  -0.10989   1.43214
   D18       -1.67107   0.00033   0.01614  -0.08066  -0.06303  -1.73410
   D19       -0.38568  -0.00271  -0.03199   0.01606  -0.01593  -0.40162
   D20        1.55992   0.00249   0.02090   0.05956   0.08025   1.64017
   D21       -2.66807   0.00105  -0.01812   0.11390   0.09435  -2.57372
   D22        1.80769  -0.00319  -0.03024   0.00894  -0.02133   1.78637
   D23       -2.52989   0.00201   0.02266   0.05244   0.07486  -2.45503
   D24       -0.47470   0.00057  -0.01637   0.10677   0.08896  -0.38574
   D25       -2.50402  -0.00288  -0.02994   0.01817  -0.01192  -2.51594
   D26       -0.55842   0.00232   0.02295   0.06167   0.08427  -0.47415
   D27        1.49677   0.00088  -0.01608   0.11600   0.09837   1.59514
   D28        0.20439  -0.00023   0.00201  -0.16120  -0.16223   0.04216
   D29       -3.00619   0.00019  -0.00157  -0.12643  -0.13100  -3.13719
   D30       -0.12044   0.00134   0.00521   0.07210   0.07717  -0.04328
   D31        3.08963   0.00084   0.00890   0.03737   0.04622   3.13585
   D32       -3.03987  -0.00031   0.03198  -0.10642  -0.07425  -3.11412
   D33       -0.26956  -0.00010  -0.00968   0.06315   0.05176  -0.21780
   D34        0.02965  -0.00179  -0.00753   0.05159   0.04547   0.07512
   D35        3.02437   0.00013  -0.01301   0.13293   0.12367  -3.13514
   D36        0.46525  -0.00095  -0.02438   0.06814   0.04393   0.50918
   D37        1.28036   0.00001  -0.01221   0.08525   0.07407   1.35443
   D38        2.67589   0.00134  -0.03275   0.22179   0.18590   2.86178
   D39        2.97510  -0.00035  -0.03060   0.21023   0.17960  -3.12848
   D40       -0.31336   0.00158  -0.03608   0.29157   0.25781  -0.05555
   D41       -2.87248   0.00049  -0.04745   0.22677   0.17806  -2.69442
   D42       -2.05738   0.00145  -0.03528   0.24389   0.20821  -1.84917
   D43       -0.41917   0.00043  -0.01995   0.29999   0.27768  -0.14150
   D44        2.89621   0.00005  -0.02361   0.35361   0.32991  -3.05707
   D45        0.29070  -0.00065   0.01018  -0.06611  -0.05528   0.23542
   D46        0.40155  -0.00092   0.01142  -0.08565  -0.07049   0.33106
   D47        1.05805  -0.00087  -0.00487   0.21144   0.20484   1.26289
   D48       -2.56486  -0.00151   0.00796  -0.07783  -0.06719  -2.63204
   D49       -1.34200  -0.00096   0.00508  -0.05814  -0.05023  -1.39223
   D50       -1.90182   0.00030   0.00686  -0.02198  -0.01654  -1.91836
   D51       -1.79097   0.00003   0.00810  -0.04153  -0.03175  -1.82272
   D52       -1.13447   0.00008  -0.00819   0.25557   0.24358  -0.89089
   D53        1.52581  -0.00056   0.00464  -0.03370  -0.02844   1.49736
   D54        2.74867  -0.00001   0.00176  -0.01402  -0.01149   2.73717
   D55        1.13576  -0.00007   0.00067  -0.01089  -0.00970   1.12606
   D56       -3.08620   0.00007  -0.00138   0.00197   0.00011  -3.08610
   D57       -0.99851  -0.00007   0.00027  -0.00773  -0.00750  -1.00601
   D58       -0.95675  -0.00013   0.00051  -0.01461  -0.01358  -0.97033
   D59        1.10447   0.00001  -0.00154  -0.00175  -0.00378   1.10069
   D60       -3.09102  -0.00012   0.00011  -0.01145  -0.01138  -3.10240
   D61       -3.07005  -0.00011   0.00083  -0.01342  -0.01206  -3.08211
   D62       -1.00883   0.00003  -0.00122  -0.00055  -0.00226  -1.01109
   D63        1.07886  -0.00011   0.00043  -0.01025  -0.00986   1.06900
   D64       -0.49966   0.00019  -0.00115   0.01272   0.01154  -0.48811
   D65       -2.58234  -0.00023   0.00313  -0.00993  -0.00707  -2.58941
   D66        1.62302   0.00022  -0.00133   0.01586   0.01459   1.63761
   D67       -2.56936   0.00040  -0.00333   0.02917   0.02554  -2.54382
   D68        1.63115  -0.00002   0.00095   0.00652   0.00693   1.63807
   D69       -0.44668   0.00043  -0.00351   0.03231   0.02859  -0.41809
   D70        2.12524  -0.00018   0.00009  -0.00471  -0.00556   2.11968
   D71       -2.05160  -0.00014   0.00091  -0.01708  -0.01736  -2.06896
   D72       -0.15736   0.00003  -0.01313   0.11700   0.10539  -0.05197
   D73        3.03817  -0.00055  -0.00915   0.09043   0.08190   3.12007
   D74        2.93981  -0.00072   0.00967  -0.13738  -0.12845   2.81136
   D75        2.24018  -0.00039   0.02312  -0.38088  -0.35237   1.88780
   D76       -0.43061   0.00016   0.01123  -0.10236  -0.09232  -0.52293
   D77       -1.65169  -0.00029   0.01329  -0.11133  -0.09654  -1.74823
   D78       -1.78538  -0.00010   0.00987  -0.06872  -0.05960  -1.84498
   D79        1.30171   0.00051   0.00592  -0.04186  -0.03583   1.26588
   D80        0.31380  -0.00014   0.00609  -0.05361  -0.04841   0.26538
   D81       -2.88230   0.00047   0.00214  -0.02676  -0.02464  -2.90694
   D82        2.40726  -0.00028   0.00964  -0.07224  -0.06344   2.34382
   D83       -0.78883   0.00032   0.00570  -0.04539  -0.03967  -0.82850
   D84       -2.42455   0.00091   0.00082   0.11921   0.12151  -2.30304
   D85        2.48166   0.00092   0.02225   0.08863   0.11028   2.59194
   D86       -1.79479   0.00024  -0.01192   0.12171   0.11359  -1.68120
   D87       -1.99850   0.00177  -0.01395   0.12945   0.11670  -1.88180
   D88        1.25276  -0.00004  -0.00913   0.05471   0.04381   1.29657
   D89        2.97745   0.00007  -0.01469   0.10722   0.09322   3.07067
   D90       -3.12825   0.00082   0.00312   0.01185   0.01536  -3.11289
   D91        0.06638   0.00026   0.00706  -0.01444  -0.00777   0.05860
         Item               Value     Threshold  Converged?
 Maximum Force            0.009207     0.000450     NO 
 RMS     Force            0.001410     0.000300     NO 
 Maximum Displacement     0.456441     0.001800     NO 
 RMS     Displacement     0.112947     0.001200     NO 
 Predicted change in Energy=-3.771399D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 02:53:36 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.938120    4.948353    1.218070
      2          6           0       -9.256839    4.413824   -0.034331
      3          1           0      -10.725311    4.261639    1.508672
      4          1           0      -10.408380    5.912893    1.053819
      5          1           0       -9.228933    5.037907    2.036454
      6          6           0       -8.114559    5.290061   -0.521634
      7          8           0       -7.076692    4.798187   -0.934940
      8          8           0       -8.208220    6.586417   -0.466335
      9          1           0       -9.052526    6.900831   -0.136758
     10          7           0       -8.716243    3.053109    0.157169
     11          1           0       -9.969306    4.371453   -0.854676
     12          1           0       -8.556284    2.873652    1.140106
     13          1           0       -9.395092    2.374482   -0.152363
     14          1           0       -4.799602   -0.389508    1.039715
     15          1           0       -6.882899    0.419841    0.183465
     16          6           0       -4.431457    0.500542    0.541174
     17          7           0       -6.554930    0.835723   -0.675712
     18          1           0       -4.645090    1.367273    1.159022
     19          8           0       -5.200463    2.844356   -1.702008
     20          6           0       -5.108456    0.624863   -0.823245
     21          1           0       -3.356613    0.404297    0.442190
     22          1           0       -7.063106    0.386330   -1.426151
     23          6           0       -4.555103    1.816434   -1.573467
     24          8           0       -3.352117    1.766155   -2.067447
     25          1           0       -4.915457   -0.268662   -1.410500
     26          1           0       -2.914389    0.918779   -1.950322
     27         29           0       -7.046533    2.802330   -0.941943
     28         17           0       -8.368901    2.401188   -3.025314
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522621   0.000000
     3  H    1.084295   2.135516   0.000000
     4  H    1.085569   2.181129   1.741831   0.000000
     5  H    1.086609   2.162962   1.766435   1.766994   0.000000
     6  C    2.543366   1.519888   3.463498   2.851593   2.801646
     7  O    3.584101   2.389953   4.423974   4.037063   3.676790
     8  O    2.917710   2.450794   3.954870   2.757754   3.115075
     9  H    2.536140   2.497486   3.531428   2.057142   2.867830
    10  N    2.492077   1.476638   2.706190   3.441754   2.781005
    11  H    2.151758   1.087369   2.483750   2.492222   3.057931
    12  H    2.493980   2.059662   2.601352   3.560153   2.437191
    13  H    2.966105   2.047427   2.844272   3.873238   3.451428
    14  H    7.411406   6.640221   7.547656   8.436755   7.075966
    15  H    5.559875   4.651336   5.592827   6.584842   5.501270
    16  C    7.110876   6.239334   7.395573   8.079601   6.770474
    17  N    5.652090   4.529292   5.822415   6.604393   5.671374
    18  H    6.390915   5.654537   6.743048   7.340929   5.937596
    19  O    5.949711   4.658172   6.545312   6.643260   5.917460
    20  C    6.795969   5.673420   7.086116   7.718537   6.680656
    21  H    8.035340   7.149549   8.385356   8.969177   7.648279
    22  H    6.005803   4.792738   6.086292   6.919827   6.190122
    23  C    6.824842   5.587638   7.317792   7.612125   6.727116
    24  O    8.018507   6.783027   8.566216   8.759485   7.879298
    25  H    7.704141   6.532008   7.924620   8.628829   7.658149
    26  H    8.695343   7.490864   9.173323   9.493468   8.528485
    27  Cu   4.199089   2.882035   4.654944   4.996066   4.316425
    28  Cl   5.191995   3.712832   5.437920   5.755942   5.771779
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220628   0.000000
     8  O    1.300911   2.167421   0.000000
     9  H    1.903284   2.993681   0.959338   0.000000
    10  N    2.413866   2.631753   3.623687   3.873557   0.000000
    11  H    2.096388   2.925023   2.856273   2.784536   2.081353
    12  H    2.965726   3.193563   4.060349   4.253799   1.011908
    13  H    3.205733   3.444089   4.387213   4.539320   1.008553
    14  H    6.759013   5.999714   7.908881   8.521765   5.288721
    15  H    5.072789   4.523084   6.340771   6.842006   3.208729
    16  C    6.134679   5.257939   7.233041   7.923229   5.002244
    17  N    4.722003   4.005066   5.987294   6.581336   3.206519
    18  H    5.500008   4.697716   6.525117   7.191995   4.518853
    19  O    3.983305   2.815330   4.957470   5.808906   3.982565
    20  C    5.558030   4.615523   6.728748   7.444106   4.457994
    21  H    6.887503   5.919607   7.910886   8.659305   5.985238
    22  H    5.096105   4.439139   6.377587   6.932463   3.514466
    23  C    5.083519   3.956889   6.109316   6.938446   4.673280
    24  O    6.122770   4.934394   7.027107   7.911202   5.948026
    25  H    6.474855   5.529019   7.663280   8.374926   5.285615
    26  H    6.941976   5.779755   7.896138   8.760747   6.531339
    27  Cu   2.739735   1.996097   3.986858   4.633577   2.014663
    28  Cl   3.831278   3.432939   4.908191   5.390537   3.267085
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.866914   0.000000
    13  H    2.193367   1.619643   0.000000
    14  H    7.278826   4.977042   5.493561   0.000000
    15  H    5.120438   3.120347   3.200705   2.393394   0.000000
    16  C    6.899284   4.796307   5.350730   1.084557   2.478717
    17  N    4.918473   3.384637   3.272338   2.743183   1.009310
    18  H    6.436408   4.191297   5.029584   1.767593   2.618612
    19  O    5.078569   4.397727   4.496342   4.258592   3.501981
    20  C    6.137246   4.560626   4.678300   2.143586   2.050401
    21  H    7.819713   5.798395   6.379526   1.751965   3.535799
    22  H    4.965259   3.873245   3.318651   3.435967   1.620019
    23  C    6.029791   4.948801   5.075081   3.428510   3.233561
    24  O    7.214263   6.212753   6.368293   4.049265   4.398362
    25  H    6.883387   5.443836   5.351285   2.455927   2.624041
    26  H    7.930527   6.723336   6.881224   3.769080   4.533328
    27  Cu   3.318488   2.572812   2.514402   4.377613   2.639995
    28  Cl   3.339897   4.196315   3.050841   6.087063   4.053418
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.470282   0.000000
    18  H    1.085633   2.701163   0.000000
    19  O    3.334171   2.631059   3.267370   0.000000
    20  C    1.528209   1.469188   2.166856   2.388899   0.000000
    21  H    1.083675   3.415416   1.761064   3.735138   2.172310
    22  H    3.287703   1.011611   3.673169   3.096358   2.059381
    23  C    2.493705   2.401471   2.770621   1.220506   1.512903
    24  O    3.093809   3.613951   3.498713   2.170817   2.436250
    25  H    2.152896   2.108899   3.058076   3.139600   1.086511
    26  H    2.946857   3.858117   3.586711   2.999273   2.484074
    27  Cu   3.786355   2.044528   3.498625   1.996858   2.917463
    28  Cl   5.642318   3.355861   5.696000   3.462158   4.316820
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.150797   0.000000
    23  C    2.737404   2.890844   0.000000
    24  O    2.855338   4.010813   1.301430   0.000000
    25  H    2.513032   2.245364   2.122273   2.648790   0.000000
    26  H    2.486839   4.215462   1.907813   0.960921   2.388660
    27  Cu   4.613231   2.464100   2.752823   3.998641   3.767231
    28  Cl   6.413594   2.884801   4.122481   5.146737   4.654246
                   26         27         28
    26  H    0.000000
    27  Cu   4.651797   0.000000
    28  Cl   5.753681   2.500001   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 9.55D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.842345    1.242858   -0.914851
      2          6           0        2.774782    0.240835   -0.496961
      3          1           0        4.026542    1.135348   -1.977963
      4          1           0        4.789871    1.071370   -0.413607
      5          1           0        3.517949    2.260414   -0.714693
      6          6           0        2.417834    0.318141    0.978394
      7          8           0        1.259363    0.223169    1.351030
      8          8           0        3.341224    0.530458    1.869821
      9          1           0        4.226638    0.588755    1.505164
     10          7           0        1.521860    0.402809   -1.261430
     11          1           0        3.132005   -0.772628   -0.663259
     12          1           0        1.456294    1.341397   -1.633869
     13          1           0        1.527786   -0.221253   -2.053700
     14          1           0       -3.462341    2.067774   -1.858254
     15          1           0       -1.543692    0.671455   -2.170363
     16          6           0       -3.240355    1.867428   -0.815735
     17          7           0       -1.663178    0.052489   -1.382131
     18          1           0       -2.411244    2.494475   -0.502707
     19          8           0       -1.532002   -0.126033    1.239585
     20          6           0       -2.894558    0.387647   -0.654197
     21          1           0       -4.114151    2.135361   -0.233460
     22          1           0       -1.710015   -0.886024   -1.756772
     23          6           0       -2.656336    0.063848    0.804322
     24          8           0       -3.662968    0.017640    1.627897
     25          1           0       -3.720608   -0.222266   -1.009377
     26          1           0       -4.518251    0.151701    1.210896
     27         29           0       -0.064559   -0.071069   -0.113571
     28         17           0        0.291615   -2.519316   -0.473061
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8373358      0.3118662      0.3036698
 Leave Link  202 at Tue Jul 27 02:53:36 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1573.9975788785 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2196
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     153
 GePol: Fraction of low-weight points (<1% of avg)   =       6.97%
 GePol: Cavity surface area                          =    294.104 Ang**2
 GePol: Cavity volume                                =    304.559 Ang**3
 Leave Link  301 at Tue Jul 27 02:53:37 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.19D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.56D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   382   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 02:53:37 2021, MaxMem=  4294967296 cpu:         6.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 02:53:37 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.941160   -0.337960    0.000022   -0.000252 Ang= -39.51 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04961929498    
 Leave Link  401 at Tue Jul 27 02:53:40 2021, MaxMem=  4294967296 cpu:        40.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14467248.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for    164.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.68D-15 for   1786   1274.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for    164.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.02D-13 for   1157   1124.
 E= -2747.54070272536    
 DIIS: error= 9.24D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54070272536     IErMin= 1 ErrMin= 9.24D-03
 ErrMax= 9.24D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-01 BMatP= 2.46D-01
 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.47D-03 MaxDP=1.47D+00              OVMax= 3.08D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.90D-03    CP:  9.14D-01
 E= -2747.58128753499     Delta-E=       -0.040584809632 Rises=F Damp=F
 DIIS: error= 1.09D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58128753499     IErMin= 2 ErrMin= 1.09D-03
 ErrMax= 1.09D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-03 BMatP= 2.46D-01
 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.09D-02
 Coeff-Com: -0.482D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.476D-01 0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.295 Goal=   None    Shift=    0.000
 RMSDP=1.36D-03 MaxDP=2.28D-01 DE=-4.06D-02 OVMax= 8.34D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  8.44D-04    CP:  9.26D-01  1.05D+00
 E= -2747.58281853419     Delta-E=       -0.001530999200 Rises=F Damp=F
 DIIS: error= 6.06D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58281853419     IErMin= 3 ErrMin= 6.06D-04
 ErrMax= 6.06D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-03 BMatP= 3.39D-03
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.06D-03
 Coeff-Com: -0.265D-01 0.393D+00 0.634D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.263D-01 0.390D+00 0.636D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.15D-03 MaxDP=1.93D-01 DE=-1.53D-03 OVMax= 3.12D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.32D-04    CP:  9.15D-01  1.05D+00  5.62D-01
 E= -2747.58299701130     Delta-E=       -0.000178477108 Rises=F Damp=F
 DIIS: error= 3.81D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58299701130     IErMin= 4 ErrMin= 3.81D-04
 ErrMax= 3.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-04 BMatP= 1.48D-03
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.81D-03
 Coeff-Com: -0.591D-03-0.943D-01 0.368D+00 0.727D+00
 Coeff-En:   0.000D+00 0.000D+00 0.847D-01 0.915D+00
 Coeff:     -0.589D-03-0.940D-01 0.367D+00 0.727D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.74D-04 MaxDP=7.06D-02 DE=-1.78D-04 OVMax= 1.98D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  9.19D-01  1.07D+00  7.97D-01  6.03D-01
 E= -2747.58307707917     Delta-E=       -0.000080067868 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58307707917     IErMin= 5 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-05 BMatP= 5.23D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
 Coeff-Com:  0.885D-03-0.608D-01 0.138D+00 0.337D+00 0.585D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.884D-03-0.607D-01 0.138D+00 0.336D+00 0.586D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.86D-05 MaxDP=7.88D-03 DE=-8.01D-05 OVMax= 1.08D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.14D-05    CP:  9.19D-01  1.06D+00  7.90D-01  7.12D-01  7.75D-01
 E= -2747.58308822675     Delta-E=       -0.000011147581 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58308822675     IErMin= 6 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-06 BMatP= 3.01D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03
 Coeff-Com:  0.333D-03 0.427D-02-0.452D-01-0.661D-01 0.133D+00 0.974D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.332D-03 0.426D-02-0.452D-01-0.660D-01 0.133D+00 0.974D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.60D-05 MaxDP=3.69D-03 DE=-1.11D-05 OVMax= 1.63D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.14D-05    CP:  9.19D-01  1.06D+00  8.02D-01  7.24D-01  8.80D-01
                    CP:  1.54D+00
 E= -2747.58309895775     Delta-E=       -0.000010731001 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58309895775     IErMin= 7 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.61D-06 BMatP= 7.03D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.168D-03 0.180D-01-0.480D-01-0.106D+00-0.126D+00 0.189D+00
 Coeff-Com:  0.107D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.168D-03 0.180D-01-0.480D-01-0.106D+00-0.126D+00 0.189D+00
 Coeff:      0.107D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.36D-05 MaxDP=4.04D-03 DE=-1.07D-05 OVMax= 1.85D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.54D-05    CP:  9.19D-01  1.06D+00  7.97D-01  7.29D-01  9.96D-01
                    CP:  2.12D+00  1.83D+00
 E= -2747.58310922598     Delta-E=       -0.000010268227 Rises=F Damp=F
 DIIS: error= 8.86D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58310922598     IErMin= 8 ErrMin= 8.86D-05
 ErrMax= 8.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 4.61D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-03 0.395D-02 0.170D-01 0.136D-01-0.142D+00-0.684D+00
 Coeff-Com:  0.397D+00 0.139D+01
 Coeff:     -0.338D-03 0.395D-02 0.170D-01 0.136D-01-0.142D+00-0.684D+00
 Coeff:      0.397D+00 0.139D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.34D-05 MaxDP=6.63D-03 DE=-1.03D-05 OVMax= 3.03D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.49D-05    CP:  9.19D-01  1.06D+00  7.93D-01  7.32D-01  1.14D+00
                    CP:  2.96D+00  3.00D+00  2.44D+00
 E= -2747.58312313699     Delta-E=       -0.000013911012 Rises=F Damp=F
 DIIS: error= 6.91D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58312313699     IErMin= 9 ErrMin= 6.91D-05
 ErrMax= 6.91D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 3.58D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-03-0.292D-01 0.858D-01 0.181D+00 0.165D+00-0.628D+00
 Coeff-Com: -0.172D+01 0.633D+00 0.232D+01
 Coeff:      0.157D-03-0.292D-01 0.858D-01 0.181D+00 0.165D+00-0.628D+00
 Coeff:     -0.172D+01 0.633D+00 0.232D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.34D-04 MaxDP=1.65D-02 DE=-1.39D-05 OVMax= 7.43D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.10D-04    CP:  9.19D-01  1.06D+00  7.90D-01  7.78D-01  1.37D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58314300013     Delta-E=       -0.000019863140 Rises=F Damp=F
 DIIS: error= 2.14D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58314300013     IErMin=10 ErrMin= 2.14D-05
 ErrMax= 2.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-07 BMatP= 2.28D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.173D-03-0.142D-01 0.320D-01 0.722D-01 0.126D+00-0.708D-01
 Coeff-Com: -0.846D+00-0.180D+00 0.100D+01 0.879D+00
 Coeff:      0.173D-03-0.142D-01 0.320D-01 0.722D-01 0.126D+00-0.708D-01
 Coeff:     -0.846D+00-0.180D+00 0.100D+01 0.879D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.62D-05 MaxDP=5.67D-03 DE=-1.99D-05 OVMax= 2.55D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.60D-05    CP:  9.19D-01  1.06D+00  7.86D-01  7.77D-01  1.50D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.35D+00
 E= -2747.58314510218     Delta-E=       -0.000002102049 Rises=F Damp=F
 DIIS: error= 5.16D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58314510218     IErMin=11 ErrMin= 5.16D-06
 ErrMax= 5.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.05D-08 BMatP= 4.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-04 0.184D-02-0.760D-02-0.171D-01 0.713D-02 0.967D-01
 Coeff-Com:  0.125D+00-0.183D+00-0.191D+00 0.218D+00 0.950D+00
 Coeff:      0.180D-04 0.184D-02-0.760D-02-0.171D-01 0.713D-02 0.967D-01
 Coeff:      0.125D+00-0.183D+00-0.191D+00 0.218D+00 0.950D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.30D-05 MaxDP=1.51D-03 DE=-2.10D-06 OVMax= 6.36D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.33D-06    CP:  9.19D-01  1.06D+00  7.85D-01  7.72D-01  1.55D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.44D+00
                    CP:  1.29D+00
 E= -2747.58314527395     Delta-E=       -0.000000171777 Rises=F Damp=F
 DIIS: error= 4.11D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58314527395     IErMin=12 ErrMin= 4.11D-06
 ErrMax= 4.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-08 BMatP= 8.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04 0.256D-02-0.608D-02-0.155D-01-0.154D-01 0.293D-01
 Coeff-Com:  0.156D+00-0.134D-01-0.197D+00-0.900D-01 0.246D+00 0.903D+00
 Coeff:     -0.220D-04 0.256D-02-0.608D-02-0.155D-01-0.154D-01 0.293D-01
 Coeff:      0.156D+00-0.134D-01-0.197D+00-0.900D-01 0.246D+00 0.903D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.79D-06 MaxDP=6.09D-04 DE=-1.72D-07 OVMax= 1.79D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.19D-01  1.06D+00  7.87D-01  7.72D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.47D+00
                    CP:  1.36D+00  1.33D+00
 E= -2747.58314530531     Delta-E=       -0.000000031355 Rises=F Damp=F
 DIIS: error= 3.48D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58314530531     IErMin=13 ErrMin= 3.48D-06
 ErrMax= 3.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 2.20D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-05-0.213D-03 0.146D-02 0.182D-02-0.106D-02-0.194D-01
 Coeff-Com: -0.147D-01 0.365D-01 0.230D-01-0.526D-01-0.159D+00 0.220D+00
 Coeff-Com:  0.964D+00
 Coeff:     -0.445D-05-0.213D-03 0.146D-02 0.182D-02-0.106D-02-0.194D-01
 Coeff:     -0.147D-01 0.365D-01 0.230D-01-0.526D-01-0.159D+00 0.220D+00
 Coeff:      0.964D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=3.44D-04 DE=-3.14D-08 OVMax= 8.37D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.53D-07    CP:  9.19D-01  1.06D+00  7.87D-01  7.72D-01  1.56D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.36D+00  1.45D+00  1.47D+00
 E= -2747.58314532207     Delta-E=       -0.000000016762 Rises=F Damp=F
 DIIS: error= 3.01D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58314532207     IErMin=14 ErrMin= 3.01D-06
 ErrMax= 3.01D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.777D-05-0.879D-03 0.192D-02 0.534D-02 0.514D-02-0.900D-02
 Coeff-Com: -0.522D-01 0.368D-02 0.651D-01 0.369D-01-0.813D-01-0.405D+00
 Coeff-Com: -0.113D+00 0.154D+01
 Coeff:      0.777D-05-0.879D-03 0.192D-02 0.534D-02 0.514D-02-0.900D-02
 Coeff:     -0.522D-01 0.368D-02 0.651D-01 0.369D-01-0.813D-01-0.405D+00
 Coeff:     -0.113D+00 0.154D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.98D-06 MaxDP=2.15D-04 DE=-1.68D-08 OVMax= 1.11D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.32D-07    CP:  9.19D-01  1.06D+00  7.87D-01  7.70D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.39D+00  1.54D+00  1.81D+00  2.20D+00
 E= -2747.58314534205     Delta-E=       -0.000000019977 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58314534205     IErMin=15 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.21D-09 BMatP= 6.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-05 0.887D-04-0.118D-02-0.356D-03 0.411D-03 0.150D-01
 Coeff-Com:  0.675D-02-0.256D-01-0.143D-01 0.498D-01 0.110D+00-0.352D+00
 Coeff-Com: -0.874D+00 0.666D+00 0.142D+01
 Coeff:      0.385D-05 0.887D-04-0.118D-02-0.356D-03 0.411D-03 0.150D-01
 Coeff:      0.675D-02-0.256D-01-0.143D-01 0.498D-01 0.110D+00-0.352D+00
 Coeff:     -0.874D+00 0.666D+00 0.142D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.08D-06 MaxDP=2.24D-04 DE=-2.00D-08 OVMax= 1.55D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.67D-07    CP:  9.19D-01  1.06D+00  7.88D-01  7.70D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.41D+00  1.56D+00  2.37D+00  3.00D+00  2.01D+00
 E= -2747.58314536081     Delta-E=       -0.000000018766 Rises=F Damp=F
 DIIS: error= 1.39D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58314536081     IErMin=16 ErrMin= 1.39D-06
 ErrMax= 1.39D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-09 BMatP= 4.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.312D-05 0.646D-03-0.202D-02-0.364D-02-0.323D-02 0.147D-01
 Coeff-Com:  0.379D-01-0.164D-01-0.524D-01 0.534D-02 0.121D+00 0.693D-01
 Coeff-Com: -0.423D+00-0.700D+00 0.810D+00 0.114D+01
 Coeff:     -0.312D-05 0.646D-03-0.202D-02-0.364D-02-0.323D-02 0.147D-01
 Coeff:      0.379D-01-0.164D-01-0.524D-01 0.534D-02 0.121D+00 0.693D-01
 Coeff:     -0.423D+00-0.700D+00 0.810D+00 0.114D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=2.03D-04 DE=-1.88D-08 OVMax= 1.38D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.54D-07    CP:  9.19D-01  1.06D+00  7.88D-01  7.71D-01  1.57D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.42D+00  1.50D+00  2.78D+00  3.00D+00  2.93D+00
                    CP:  2.47D+00
 E= -2747.58314536955     Delta-E=       -0.000000008734 Rises=F Damp=F
 DIIS: error= 5.32D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58314536955     IErMin=17 ErrMin= 5.32D-07
 ErrMax= 5.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-10 BMatP= 1.99D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-06 0.873D-05 0.176D-03-0.899D-04-0.611D-04-0.283D-02
 Coeff-Com: -0.554D-03 0.539D-02 0.235D-03-0.116D-01-0.116D-01 0.133D+00
 Coeff-Com:  0.216D+00-0.397D+00-0.348D+00 0.284D+00 0.113D+01
 Coeff:     -0.807D-06 0.873D-05 0.176D-03-0.899D-04-0.611D-04-0.283D-02
 Coeff:     -0.554D-03 0.539D-02 0.235D-03-0.116D-01-0.116D-01 0.133D+00
 Coeff:      0.216D+00-0.397D+00-0.348D+00 0.284D+00 0.113D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.20D-06 MaxDP=1.99D-04 DE=-8.73D-09 OVMax= 6.24D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.24D-07    CP:  9.19D-01  1.06D+00  7.88D-01  7.70D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.50D+00
                    CP:  1.43D+00  1.43D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.42D+00
 E= -2747.58314537115     Delta-E=       -0.000000001605 Rises=F Damp=F
 DIIS: error= 2.27D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58314537115     IErMin=18 ErrMin= 2.27D-07
 ErrMax= 2.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-11 BMatP= 4.32D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-06-0.102D-03 0.334D-03 0.641D-03 0.237D-03-0.291D-02
 Coeff-Com: -0.647D-02 0.490D-02 0.808D-02-0.398D-02-0.246D-01 0.159D-01
 Coeff-Com:  0.130D+00 0.630D-01-0.243D+00-0.175D+00 0.218D+00 0.101D+01
 Coeff:      0.194D-06-0.102D-03 0.334D-03 0.641D-03 0.237D-03-0.291D-02
 Coeff:     -0.647D-02 0.490D-02 0.808D-02-0.398D-02-0.246D-01 0.159D-01
 Coeff:      0.130D+00 0.630D-01-0.243D+00-0.175D+00 0.218D+00 0.101D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.09D-07 MaxDP=6.48D-05 DE=-1.61D-09 OVMax= 1.42D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  9.19D-01  1.06D+00  7.88D-01  7.71D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.43D+00  1.39D+00  2.71D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.54D+00  1.42D+00
 E= -2747.58314537137     Delta-E=       -0.000000000222 Rises=F Damp=F
 DIIS: error= 1.31D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58314537137     IErMin=19 ErrMin= 1.31D-07
 ErrMax= 1.31D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-11 BMatP= 9.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.246D-06-0.315D-04 0.541D-04 0.229D-03 0.719D-04-0.185D-03
 Coeff-Com: -0.165D-02 0.151D-03 0.221D-02 0.145D-02-0.422D-02-0.298D-01
 Coeff-Com: -0.197D-01 0.108D+00 0.278D-01-0.104D+00-0.212D+00 0.216D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.246D-06-0.315D-04 0.541D-04 0.229D-03 0.719D-04-0.185D-03
 Coeff:     -0.165D-02 0.151D-03 0.221D-02 0.145D-02-0.422D-02-0.298D-01
 Coeff:     -0.197D-01 0.108D+00 0.278D-01-0.104D+00-0.212D+00 0.216D+00
 Coeff:      0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=1.60D-05 DE=-2.22D-10 OVMax= 4.68D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.38D-08    CP:  9.19D-01  1.06D+00  7.88D-01  7.71D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.43D+00  1.38D+00  2.73D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.58D+00  1.49D+00  1.38D+00
 E= -2747.58314537134     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 1.02D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58314537137     IErMin=20 ErrMin= 1.02D-07
 ErrMax= 1.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-12 BMatP= 2.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.392D-07 0.196D-04-0.589D-04-0.131D-03-0.562D-05 0.528D-03
 Coeff-Com:  0.134D-02-0.113D-02-0.139D-02 0.932D-03 0.450D-02-0.830D-02
 Coeff-Com: -0.314D-01 0.245D-02 0.601D-01 0.216D-01-0.837D-01-0.194D+00
 Coeff-Com:  0.167D+00 0.106D+01
 Coeff:     -0.392D-07 0.196D-04-0.589D-04-0.131D-03-0.562D-05 0.528D-03
 Coeff:      0.134D-02-0.113D-02-0.139D-02 0.932D-03 0.450D-02-0.830D-02
 Coeff:     -0.314D-01 0.245D-02 0.601D-01 0.216D-01-0.837D-01-0.194D+00
 Coeff:      0.167D+00 0.106D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.39D-08 MaxDP=6.63D-06 DE= 3.46D-11 OVMax= 3.06D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58314537135     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 8.27D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58314537137     IErMin=20 ErrMin= 8.27D-08
 ErrMax= 8.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-12 BMatP= 9.11D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.119D-04-0.208D-04-0.106D-03 0.181D-04 0.140D-03 0.633D-03
 Coeff-Com: -0.307D-03-0.822D-03-0.240D-03 0.231D-02 0.111D-01 0.308D-02
 Coeff-Com: -0.436D-01-0.278D-02 0.449D-01 0.744D-01-0.108D+00-0.414D+00
 Coeff-Com:  0.157D+00 0.128D+01
 Coeff:      0.119D-04-0.208D-04-0.106D-03 0.181D-04 0.140D-03 0.633D-03
 Coeff:     -0.307D-03-0.822D-03-0.240D-03 0.231D-02 0.111D-01 0.308D-02
 Coeff:     -0.436D-01-0.278D-02 0.449D-01 0.744D-01-0.108D+00-0.414D+00
 Coeff:      0.157D+00 0.128D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=1.94D-05 DE=-1.09D-11 OVMax= 3.11D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.18D-08    CP:  1.00D+00
 E= -2747.58314537141     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 6.30D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58314537141     IErMin=20 ErrMin= 6.30D-08
 ErrMax= 6.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-12 BMatP= 4.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-06 0.762D-05-0.450D-04-0.429D-04-0.158D-03 0.302D-03
 Coeff-Com:  0.579D-04-0.358D-03-0.100D-02 0.430D-02 0.110D-01-0.375D-02
 Coeff-Com: -0.216D-01-0.593D-02 0.324D-01 0.686D-01-0.828D-01-0.396D+00
 Coeff-Com:  0.438D-01 0.135D+01
 Coeff:     -0.228D-06 0.762D-05-0.450D-04-0.429D-04-0.158D-03 0.302D-03
 Coeff:      0.579D-04-0.358D-03-0.100D-02 0.430D-02 0.110D-01-0.375D-02
 Coeff:     -0.216D-01-0.593D-02 0.324D-01 0.686D-01-0.828D-01-0.396D+00
 Coeff:      0.438D-01 0.135D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.81D-08 MaxDP=4.56D-06 DE=-5.91D-11 OVMax= 2.86D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.25D-08    CP:  1.00D+00  1.27D+00
 E= -2747.58314537134     Delta-E=        0.000000000069 Rises=F Damp=F
 DIIS: error= 4.72D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58314537141     IErMin=20 ErrMin= 4.72D-08
 ErrMax= 4.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-12 BMatP= 2.23D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.296D-04-0.378D-04-0.513D-04-0.828D-05 0.769D-04 0.156D-03
 Coeff-Com:  0.897D-04-0.839D-03-0.758D-02-0.553D-02 0.253D-01 0.103D-01
 Coeff-Com: -0.238D-01-0.550D-01 0.357D-01 0.290D+00 0.516D-01-0.840D+00
 Coeff-Com: -0.519D+00 0.204D+01
 Coeff:      0.296D-04-0.378D-04-0.513D-04-0.828D-05 0.769D-04 0.156D-03
 Coeff:      0.897D-04-0.839D-03-0.758D-02-0.553D-02 0.253D-01 0.103D-01
 Coeff:     -0.238D-01-0.550D-01 0.357D-01 0.290D+00 0.516D-01-0.840D+00
 Coeff:     -0.519D+00 0.204D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=6.58D-08 MaxDP=9.10D-06 DE= 6.91D-11 OVMax= 3.70D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.28D-08    CP:  1.00D+00  1.40D+00  2.34D+00
 E= -2747.58314537140     Delta-E=       -0.000000000065 Rises=F Damp=F
 DIIS: error= 2.69D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58314537141     IErMin=20 ErrMin= 2.69D-08
 ErrMax= 2.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-13 BMatP= 1.26D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.273D-04 0.381D-04 0.820D-04-0.187D-03-0.397D-04 0.285D-03
 Coeff-Com:  0.647D-03-0.361D-02-0.818D-02 0.495D-02 0.152D-01 0.166D-02
 Coeff-Com: -0.248D-01-0.340D-01 0.689D-01 0.211D+00-0.698D-01-0.718D+00
 Coeff-Com: -0.343D-01 0.159D+01
 Coeff:      0.273D-04 0.381D-04 0.820D-04-0.187D-03-0.397D-04 0.285D-03
 Coeff:      0.647D-03-0.361D-02-0.818D-02 0.495D-02 0.152D-01 0.166D-02
 Coeff:     -0.248D-01-0.340D-01 0.689D-01 0.211D+00-0.698D-01-0.718D+00
 Coeff:     -0.343D-01 0.159D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.84D-08 MaxDP=4.90D-06 DE=-6.46D-11 OVMax= 3.00D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.00D+00  1.58D+00  3.00D+00  1.60D+00
 E= -2747.58314537143     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 1.08D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58314537143     IErMin=20 ErrMin= 1.08D-08
 ErrMax= 1.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-13 BMatP= 5.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.725D-05 0.117D-04 0.924D-05-0.512D-04 0.146D-04 0.269D-03
 Coeff-Com:  0.820D-03-0.619D-03-0.359D-02 0.847D-03 0.428D-02 0.568D-02
 Coeff-Com: -0.773D-02-0.503D-01-0.186D-02 0.193D+00 0.943D-01-0.656D+00
 Coeff-Com:  0.238D+00 0.118D+01
 Coeff:     -0.725D-05 0.117D-04 0.924D-05-0.512D-04 0.146D-04 0.269D-03
 Coeff:      0.820D-03-0.619D-03-0.359D-02 0.847D-03 0.428D-02 0.568D-02
 Coeff:     -0.773D-02-0.503D-01-0.186D-02 0.193D+00 0.943D-01-0.656D+00
 Coeff:      0.238D+00 0.118D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.42D-08 MaxDP=3.46D-06 DE=-2.36D-11 OVMax= 1.34D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.90D-09    CP:  1.00D+00  1.75D+00  3.00D+00  1.73D+00  1.81D+00
 E= -2747.58314537141     Delta-E=        0.000000000015 Rises=F Damp=F
 DIIS: error= 3.35D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58314537143     IErMin=20 ErrMin= 3.35D-09
 ErrMax= 3.35D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-14 BMatP= 1.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.290D-04 0.325D-04-0.139D-04-0.717D-04 0.262D-04 0.188D-02
 Coeff-Com:  0.237D-02-0.473D-02-0.412D-02 0.284D-02 0.119D-01 0.146D-02
 Coeff-Com: -0.539D-01-0.515D-01 0.139D+00 0.237D+00-0.305D+00-0.371D+00
 Coeff-Com:  0.502D+00 0.892D+00
 Coeff:     -0.290D-04 0.325D-04-0.139D-04-0.717D-04 0.262D-04 0.188D-02
 Coeff:      0.237D-02-0.473D-02-0.412D-02 0.284D-02 0.119D-01 0.146D-02
 Coeff:     -0.539D-01-0.515D-01 0.139D+00 0.237D+00-0.305D+00-0.371D+00
 Coeff:      0.502D+00 0.892D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.33D-08 MaxDP=2.23D-06 DE= 1.55D-11 OVMax= 5.13D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.89D-09    CP:  1.00D+00  1.83D+00  3.00D+00  1.79D+00  2.07D+00
                    CP:  1.26D+00
 E= -2747.58314537144     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 8.28D-10 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58314537144     IErMin=20 ErrMin= 8.28D-10
 ErrMax= 8.28D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-15 BMatP= 4.58D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.913D-05-0.831D-05-0.253D-04-0.269D-04 0.338D-03 0.611D-03
 Coeff-Com: -0.694D-03-0.101D-02 0.205D-03 0.212D-02 0.695D-03-0.578D-02
 Coeff-Com: -0.100D-01 0.698D-02 0.372D-01 0.157D-01-0.110D+00-0.392D-01
 Coeff-Com:  0.200D+00 0.903D+00
 Coeff:      0.913D-05-0.831D-05-0.253D-04-0.269D-04 0.338D-03 0.611D-03
 Coeff:     -0.694D-03-0.101D-02 0.205D-03 0.212D-02 0.695D-03-0.578D-02
 Coeff:     -0.100D-01 0.698D-02 0.372D-01 0.157D-01-0.110D+00-0.392D-01
 Coeff:      0.200D+00 0.903D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=5.40D-09 MaxDP=1.10D-06 DE=-2.27D-11 OVMax= 8.48D-08

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.14D-09    CP:  1.00D+00  1.83D+00  3.00D+00  1.82D+00  2.08D+00
                    CP:  1.49D+00  8.39D-01
 E= -2747.58314537139     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 3.96D-10 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58314537144     IErMin=20 ErrMin= 3.96D-10
 ErrMax= 3.96D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-15 BMatP= 4.63D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.82D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.83D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.85D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.87D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.87D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.635D-04-0.683D-04-0.126D-03 0.865D-05 0.111D-02 0.258D-02
 Coeff-Com: -0.376D-02-0.128D-01 0.346D-03 0.397D-01-0.861D-02-0.769D-01
 Coeff-Com: -0.461D-01 0.327D+00 0.778D+00
 Coeff:      0.635D-04-0.683D-04-0.126D-03 0.865D-05 0.111D-02 0.258D-02
 Coeff:     -0.376D-02-0.128D-01 0.346D-03 0.397D-01-0.861D-02-0.769D-01
 Coeff:     -0.461D-01 0.327D+00 0.778D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.01D-09 MaxDP=4.03D-07 DE= 4.82D-11 OVMax= 1.95D-08

 Error on total polarization charges =  0.01504
 SCF Done:  E(UBHandHLYP) =  -2747.58314537     A.U. after   28 cycles
            NFock= 28  Conv=0.20D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739174137919D+03 PE=-9.655088690936D+03 EE= 2.594333828767D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 02:57:46 2021, MaxMem=  4294967296 cpu:      3919.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.20968239D+03


 **** Warning!!: The largest beta MO coefficient is  0.21370191D+03

 Leave Link  801 at Tue Jul 27 02:57:46 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 02:57:47 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 02:57:47 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 03:02:07 2021, MaxMem=  4294967296 cpu:      4157.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.90D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.65D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 7.17D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-03 4.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-05 8.82D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 4.16D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-09 3.88D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.65D-11 2.50D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.09D-13 2.15D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.88D-15 3.13D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.85 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 03:19:22 2021, MaxMem=  4294967296 cpu:     16543.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Tue Jul 27 03:19:30 2021, MaxMem=  4294967296 cpu:       136.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 03:19:30 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 03:22:59 2021, MaxMem=  4294967296 cpu:      3339.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.15663870D-01 5.00023000D+00-3.51752167D+00
 Polarizability= 1.82513245D+02-4.53785811D-01 1.39935074D+02
                -2.58348387D-01-1.81142098D+00 1.45091720D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000202260   -0.000744317    0.000555800
      2        6           0.000903545    0.000156017    0.000148630
      3        1           0.000146395    0.000041741    0.000270297
      4        1          -0.000066223   -0.000187824   -0.000367519
      5        1          -0.001024668    0.000404403    0.000095514
      6        6           0.003503151   -0.001535893    0.007778425
      7        8          -0.001568268    0.001908386   -0.001106888
      8        8          -0.001473851   -0.000503378   -0.003959533
      9        1          -0.000181144    0.000204663    0.000181992
     10        7          -0.002080853    0.000989541    0.001387633
     11        1           0.000268720    0.000522012   -0.000298224
     12        1           0.000558492    0.000674610   -0.000346996
     13        1          -0.001364751   -0.000748672    0.000212159
     14        1          -0.000142550    0.000112871   -0.000010671
     15        1          -0.000100299   -0.000062289    0.000201887
     16        6           0.000075383   -0.000000029    0.000050331
     17        7          -0.001321722   -0.000265206    0.000778195
     18        1           0.000010611    0.000021891   -0.000171851
     19        8           0.001326502   -0.000872911    0.000216638
     20        6          -0.000078081   -0.000330360   -0.000095179
     21        1           0.000287813   -0.000153597   -0.000315376
     22        1           0.000440531   -0.000678144    0.000196026
     23        6           0.000444691    0.000166793    0.000147518
     24        8           0.000079597    0.000040349   -0.000020233
     25        1           0.000385416   -0.000360742    0.000349904
     26        1          -0.000508692    0.000336511   -0.000196138
     27       29           0.001309982    0.000885540   -0.005221375
     28       17           0.000372533   -0.000021967   -0.000460965
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007778425 RMS     0.001346420
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 03:22:59 2021, MaxMem=  4294967296 cpu:         2.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001673516 RMS     0.000385924
 Search for a local minimum.
 Step number  24 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38592D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.52D-03 DEPred=-3.77D-03 R= 9.32D-01
 TightC=F SS=  1.41D+00  RLast= 1.02D+00 DXNew= 5.0454D+00 3.0692D+00
 Trust test= 9.32D-01 RLast= 1.02D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  0 -1  1  1  0  0  0  0  1  0  0  0  0  0  0  0
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00035   0.00058   0.00089   0.00158   0.00189
     Eigenvalues ---    0.00245   0.00277   0.00319   0.00366   0.00706
     Eigenvalues ---    0.00985   0.01058   0.01293   0.01350   0.01860
     Eigenvalues ---    0.02045   0.02476   0.02713   0.02904   0.03079
     Eigenvalues ---    0.03199   0.03825   0.03922   0.04224   0.04361
     Eigenvalues ---    0.04492   0.04655   0.04666   0.04820   0.04884
     Eigenvalues ---    0.04948   0.05268   0.05559   0.06071   0.06297
     Eigenvalues ---    0.07538   0.09788   0.11346   0.11902   0.12363
     Eigenvalues ---    0.12688   0.13286   0.13438   0.14318   0.14661
     Eigenvalues ---    0.16635   0.16683   0.16755   0.16831   0.17096
     Eigenvalues ---    0.18978   0.19747   0.21340   0.24110   0.24408
     Eigenvalues ---    0.28403   0.28777   0.31292   0.32445   0.32961
     Eigenvalues ---    0.35927   0.36028   0.36111   0.36201   0.36266
     Eigenvalues ---    0.36446   0.36923   0.37058   0.38654   0.44263
     Eigenvalues ---    0.47078   0.47979   0.48497   0.51417   0.55379
     Eigenvalues ---    0.55954   0.67455   0.83157
 RFO step:  Lambda=-1.50109178D-03 EMin= 3.51316134D-04
 Quintic linear search produced a step of  0.23247.
 Iteration  1 RMS(Cart)=  0.03452431 RMS(Int)=  0.00274730
 Iteration  2 RMS(Cart)=  0.00157940 RMS(Int)=  0.00129201
 Iteration  3 RMS(Cart)=  0.00002807 RMS(Int)=  0.00129192
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00129192
 ITry= 1 IFail=0 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87734   0.00076   0.00005   0.00088   0.00093   2.87827
    R2        2.04902  -0.00006  -0.00003  -0.00010  -0.00013   2.04889
    R3        2.05143  -0.00008   0.00063   0.00020   0.00083   2.05226
    R4        2.05339  -0.00058   0.00016  -0.00187  -0.00171   2.05168
    R5        2.87217   0.00016  -0.00300  -0.00353  -0.00373   2.86844
    R6        2.79044  -0.00074   0.00003  -0.00692  -0.00400   2.78644
    R7        2.05483   0.00004  -0.00010   0.00179   0.00169   2.05652
    R8        2.30665  -0.00025  -0.00080  -0.00031  -0.00028   2.30638
    R9        2.45837  -0.00034  -0.00014   0.00025   0.00011   2.45848
   R10        5.17735  -0.00026   0.01115   0.01123   0.01973   5.19708
   R11        5.32020   0.00109   0.02664   0.04744   0.07734   5.39755
   R12        3.77208   0.00042  -0.00119   0.02293   0.01861   3.79069
   R13        1.81289   0.00029   0.00005   0.00021   0.00026   1.81315
   R14        1.91223  -0.00038   0.00109  -0.00132  -0.00023   1.91200
   R15        1.90589   0.00068  -0.00400   0.00628   0.00143   1.90732
   R16        3.80716   0.00167   0.02644   0.00836   0.03329   3.84046
   R17        4.75153   0.00107   0.01483   0.06322   0.07875   4.83028
   R18        2.04951  -0.00004  -0.00009   0.00002  -0.00008   2.04944
   R19        1.90732   0.00023   0.00006   0.00041   0.00047   1.90779
   R20        2.05155  -0.00008   0.00007  -0.00028  -0.00021   2.05134
   R21        2.88790  -0.00026  -0.00019   0.00007  -0.00012   2.88778
   R22        2.04785   0.00032  -0.00028   0.00125   0.00097   2.04882
   R23        2.77636   0.00069   0.00078   0.00181   0.00117   2.77753
   R24        1.91167   0.00000   0.00047  -0.00067  -0.00112   1.91054
   R25        2.30642   0.00001   0.00020  -0.00088  -0.00141   2.30501
   R26        3.77351   0.00030   0.00517   0.00396   0.00941   3.78292
   R27        2.85897   0.00057   0.00031   0.00140  -0.00082   2.85815
   R28        2.05321   0.00017  -0.00005   0.00028   0.00024   2.05344
   R29        4.65647   0.00092   0.01059   0.03109   0.04329   4.69976
   R30        2.45935  -0.00033  -0.00004   0.00006   0.00003   2.45937
   R31        1.81588  -0.00054   0.00034  -0.00164  -0.00130   1.81458
   R32        4.72432   0.00019   0.01022  -0.07327  -0.06305   4.66127
    A1        1.89964   0.00012   0.00055  -0.00079  -0.00026   1.89938
    A2        1.96199  -0.00083  -0.00309  -0.00453  -0.00762   1.95438
    A3        1.93521   0.00147   0.00016   0.01102   0.01117   1.94638
    A4        1.86374   0.00009   0.00125  -0.00307  -0.00183   1.86191
    A5        1.90093  -0.00061   0.00068  -0.00327  -0.00261   1.89832
    A6        1.90018  -0.00030   0.00060   0.00006   0.00067   1.90085
    A7        1.97970   0.00100  -0.00497   0.02257   0.01675   1.99645
    A8        1.96128  -0.00013   0.00352   0.00794   0.01092   1.97220
    A9        1.91883  -0.00050  -0.00254  -0.00656  -0.00859   1.91024
   A10        1.87307  -0.00032   0.00379  -0.00503   0.00008   1.87315
   A11        1.84732  -0.00034   0.00031  -0.01859  -0.01860   1.82872
   A12        1.87739   0.00027   0.00008  -0.00293  -0.00337   1.87402
   A13        2.11212   0.00075   0.00077   0.00266   0.00153   2.11365
   A14        2.10222  -0.00058   0.00141  -0.00122  -0.00138   2.10083
   A15        1.38847   0.00049   0.00633  -0.00338   0.00133   1.38980
   A16        2.06822  -0.00016  -0.00185   0.00045   0.00016   2.06839
   A17        2.79175   0.00011  -0.00631   0.00793  -0.00137   2.79038
   A18        2.78925  -0.00042   0.00711  -0.01392  -0.01035   2.77890
   A19        1.98729   0.00022  -0.00041   0.00067   0.00025   1.98755
   A20        1.92545  -0.00018   0.00631  -0.01010  -0.00346   1.92199
   A21        1.91116   0.00044   0.01418  -0.01281  -0.00091   1.91025
   A22        1.92556   0.00013   0.00132  -0.00154  -0.00385   1.92171
   A23        1.86000   0.00013   0.00981  -0.01115  -0.00109   1.85891
   A24        1.95719   0.00011  -0.02418   0.00057  -0.02234   1.93485
   A25        1.90369   0.00006   0.00040  -0.00031   0.00009   1.90378
   A26        1.90370  -0.00003   0.00013   0.00008   0.00021   1.90391
   A27        1.88155   0.00017  -0.00082   0.00207   0.00125   1.88280
   A28        1.93478  -0.00010   0.00051   0.00038   0.00089   1.93567
   A29        1.89449   0.00023  -0.00089   0.00337   0.00249   1.89697
   A30        1.94450  -0.00033   0.00062  -0.00547  -0.00484   1.93966
   A31        1.92438   0.00017  -0.00083  -0.00037  -0.00221   1.92217
   A32        1.86001   0.00014  -0.00148  -0.00017  -0.00124   1.85877
   A33        1.93513  -0.00022  -0.00142  -0.00354  -0.00464   1.93049
   A34        2.01642   0.00019  -0.00041   0.00085   0.00300   2.01942
   A35        1.93711   0.00043   0.00066   0.00298   0.00386   1.94096
   A36        1.92280  -0.00025   0.00334  -0.01174  -0.00734   1.91546
   A37        1.91450  -0.00038   0.00086  -0.00608  -0.00552   1.90897
   A38        1.87220  -0.00020  -0.00018   0.00234   0.00066   1.87285
   A39        1.92537   0.00009  -0.00121   0.00315   0.00246   1.92783
   A40        1.89096   0.00031  -0.00354   0.00966   0.00606   1.89701
   A41        0.94627   0.00018  -0.00642  -0.00665  -0.01188   0.93438
   A42        2.12017   0.00020   0.00026   0.00118   0.00049   2.12066
   A43        2.07297  -0.00043   0.00019  -0.00150  -0.00071   2.07226
   A44        2.08965   0.00024  -0.00024   0.00001   0.00005   2.08969
   A45        1.99202  -0.00037   0.00080  -0.00359  -0.00279   1.98923
   A46        1.02417  -0.00033  -0.00282  -0.00725  -0.00755   1.01663
   A47        1.31007  -0.00013  -0.00330  -0.00558  -0.00805   1.30202
   A48        1.98196   0.00025   0.00668   0.01092   0.01937   2.00133
   A49        2.73335   0.00003   0.00388   0.00965   0.00864   2.74198
   A50        1.63819   0.00032   0.00182   0.02098   0.02301   1.66120
   A51        1.43145  -0.00029  -0.00486  -0.00867  -0.01085   1.42060
   A52        1.72635  -0.00010  -0.00617  -0.00451  -0.00965   1.71669
   A53        2.94609   0.00023  -0.00079   0.06465   0.06301   3.00910
   A54        1.72680   0.00013  -0.00395   0.01259   0.00923   1.73603
   A55        2.90114  -0.00008  -0.00842  -0.01842  -0.02983   2.87131
   A56        1.79638   0.00018   0.00543  -0.01766  -0.01517   1.78121
   A57        1.60704   0.00044   0.00554   0.04344   0.04982   1.65685
   A58        1.45915   0.00004   0.00673  -0.00602  -0.00144   1.45772
   A59        1.30811   0.00038   0.00735   0.05743   0.06522   1.37333
   A60        1.52284  -0.00013  -0.00636   0.01038   0.00004   1.52287
   A61        1.74689  -0.00036   0.00890  -0.01825  -0.00856   1.73833
   A62        1.24017   0.00004   0.00292   0.04181   0.04468   1.28484
   A63        2.89954   0.00003   0.00215  -0.01438  -0.01074   2.88879
   A64        3.29203   0.00012   0.00337   0.00535   0.01132   3.30335
   A65        3.51168  -0.00009   0.01963   0.00058   0.01980   3.53148
   A66        3.21026  -0.00008  -0.01818  -0.04436  -0.06517   3.14509
    D1       -3.12487  -0.00017   0.00449   0.00650   0.01036  -3.11451
    D2       -0.99640   0.00005   0.00852   0.02298   0.03219  -0.96421
    D3        1.09399  -0.00004   0.00921   0.02000   0.02915   1.12314
    D4        1.09731   0.00014   0.00445   0.01357   0.01738   1.11470
    D5       -3.05740   0.00036   0.00849   0.03005   0.03921  -3.01819
    D6       -0.96701   0.00027   0.00918   0.02706   0.03617  -0.93084
    D7       -1.03421   0.00005   0.00576   0.00870   0.01384  -1.02037
    D8        1.09426   0.00027   0.00980   0.02518   0.03567   1.12993
    D9       -3.09854   0.00018   0.01049   0.02220   0.03263  -3.06590
   D10        2.43002   0.00048  -0.01232   0.05673   0.04403   2.47405
   D11       -0.67309   0.00010  -0.01959  -0.00173  -0.02174  -0.69483
   D12        2.44387   0.00038  -0.00870   0.05314   0.04488   2.48875
   D13        0.25313   0.00021  -0.01634   0.03492   0.01808   0.27121
   D14       -2.84998  -0.00017  -0.02362  -0.02354  -0.04769  -2.89767
   D15        0.26698   0.00012  -0.01272   0.03132   0.01893   0.28591
   D16       -1.74794   0.00021  -0.01827   0.04935   0.03053  -1.71741
   D17        1.43214  -0.00017  -0.02555  -0.00910  -0.03524   1.39690
   D18       -1.73410   0.00012  -0.01465   0.04576   0.03138  -1.70271
   D19       -0.40162  -0.00087  -0.00370  -0.08395  -0.08803  -0.48964
   D20        1.64017  -0.00055   0.01866  -0.11107  -0.09191   1.54826
   D21       -2.57372  -0.00098   0.02193  -0.07649  -0.05471  -2.62843
   D22        1.78637   0.00007  -0.00496  -0.05347  -0.05886   1.72751
   D23       -2.45503   0.00039   0.01740  -0.08060  -0.06274  -2.51777
   D24       -0.38574  -0.00003   0.02068  -0.04601  -0.02554  -0.41128
   D25       -2.51594  -0.00034  -0.00277  -0.07872  -0.08178  -2.59772
   D26       -0.47415  -0.00003   0.01959  -0.10584  -0.08566  -0.55981
   D27        1.59514  -0.00045   0.02287  -0.07126  -0.04846   1.54668
   D28        0.04216  -0.00058  -0.03771  -0.02211  -0.06067  -0.01852
   D29       -3.13719  -0.00022  -0.03045   0.03519   0.00387  -3.13332
   D30       -0.04328   0.00045   0.01794   0.05644   0.07419   0.03091
   D31        3.13585   0.00006   0.01074  -0.00062   0.01007  -3.13727
   D32       -3.11412  -0.00034  -0.01726  -0.09983  -0.11684   3.05222
   D33       -0.21780  -0.00001   0.01203  -0.02563  -0.01399  -0.23179
   D34        0.07512   0.00001   0.01057  -0.04091  -0.03016   0.04496
   D35       -3.13514   0.00008   0.02875   0.00345   0.03501  -3.10013
   D36        0.50918  -0.00074   0.01021  -0.16608  -0.15650   0.35268
   D37        1.35443   0.00029   0.01722   0.01205   0.02998   1.38441
   D38        2.86178   0.00067   0.04322   0.11119   0.15346   3.01524
   D39       -3.12848   0.00069   0.04175   0.09592   0.13729  -2.99119
   D40       -0.05555   0.00076   0.05993   0.14027   0.20246   0.14691
   D41       -2.69442  -0.00006   0.04139  -0.02925   0.01095  -2.68347
   D42       -1.84917   0.00097   0.04840   0.14888   0.19743  -1.65174
   D43       -0.14150   0.00003   0.06455  -0.03917   0.02430  -0.11719
   D44       -3.05707  -0.00024   0.07669  -0.03200   0.04373  -3.01333
   D45        0.23542   0.00012  -0.01285   0.02780   0.01490   0.25032
   D46        0.33106   0.00008  -0.01639   0.03629   0.02059   0.35165
   D47        1.26289   0.00001   0.04762   0.10660   0.15172   1.41460
   D48       -2.63204  -0.00012  -0.01562  -0.02402  -0.03792  -2.66996
   D49       -1.39223   0.00001  -0.01168   0.02963   0.01856  -1.37368
   D50       -1.91836   0.00018  -0.00384   0.04158   0.03749  -1.88087
   D51       -1.82272   0.00014  -0.00738   0.05007   0.04318  -1.77954
   D52       -0.89089   0.00008   0.05663   0.12038   0.17430  -0.71659
   D53        1.49736  -0.00006  -0.00661  -0.01024  -0.01533   1.48204
   D54        2.73717   0.00008  -0.00267   0.04341   0.04114   2.77832
   D55        1.12606   0.00001  -0.00225  -0.01916  -0.02088   1.10518
   D56       -3.08610  -0.00013   0.00002  -0.02188  -0.02234  -3.10844
   D57       -1.00601  -0.00013  -0.00174  -0.02099  -0.02278  -1.02879
   D58       -0.97033   0.00001  -0.00316  -0.01906  -0.02168  -0.99202
   D59        1.10069  -0.00013  -0.00088  -0.02178  -0.02314   1.07755
   D60       -3.10240  -0.00013  -0.00265  -0.02088  -0.02358  -3.12598
   D61       -3.08211   0.00001  -0.00280  -0.01989  -0.02216  -3.10428
   D62       -1.01109  -0.00013  -0.00053  -0.02261  -0.02362  -1.03471
   D63        1.06900  -0.00013  -0.00229  -0.02172  -0.02406   1.04494
   D64       -0.48811  -0.00004   0.00268   0.00512   0.00760  -0.48051
   D65       -2.58941   0.00014  -0.00164   0.01624   0.01390  -2.57551
   D66        1.63761  -0.00017   0.00339   0.00158   0.00489   1.64250
   D67       -2.54382  -0.00019   0.00594   0.00776   0.01335  -2.53046
   D68        1.63807  -0.00001   0.00161   0.01888   0.01965   1.65772
   D69       -0.41809  -0.00032   0.00665   0.00422   0.01064  -0.40745
   D70        2.11968   0.00002  -0.00129   0.00082  -0.00181   2.11787
   D71       -2.06896   0.00019  -0.00404  -0.00173  -0.00783  -2.07679
   D72       -0.05197  -0.00010   0.02450  -0.05017  -0.02435  -0.07632
   D73        3.12007  -0.00021   0.01904  -0.03834  -0.01840   3.10167
   D74        2.81136  -0.00008  -0.02986  -0.01643  -0.04746   2.76389
   D75        1.88780   0.00012  -0.08192  -0.07987  -0.15814   1.72966
   D76       -0.52293   0.00023  -0.02146   0.04817   0.02567  -0.49726
   D77       -1.74823   0.00017  -0.02244   0.00119  -0.02087  -1.76910
   D78       -1.84498  -0.00034  -0.01385   0.02967   0.01532  -1.82966
   D79        1.26588  -0.00023  -0.00833   0.01772   0.00931   1.27519
   D80        0.26538  -0.00008  -0.01125   0.02789   0.01613   0.28152
   D81       -2.90694   0.00002  -0.00573   0.01593   0.01012  -2.89682
   D82        2.34382   0.00008  -0.01475   0.03813   0.02272   2.36654
   D83       -0.82850   0.00018  -0.00922   0.02617   0.01670  -0.81180
   D84       -2.30304   0.00086   0.02825   0.13166   0.16173  -2.14131
   D85        2.59194   0.00019   0.02564  -0.00677   0.01912   2.61107
   D86       -1.68120   0.00015   0.02641   0.01244   0.04028  -1.64092
   D87       -1.88180   0.00012   0.02713   0.01031   0.03879  -1.84302
   D88        1.29657   0.00007   0.01018  -0.02292  -0.01396   1.28261
   D89        3.07067  -0.00027   0.02167  -0.05109  -0.02802   3.04265
   D90       -3.11289   0.00024   0.00357   0.00438   0.00815  -3.10474
   D91        0.05860   0.00014  -0.00181   0.01597   0.01398   0.07258
         Item               Value     Threshold  Converged?
 Maximum Force            0.001674     0.000450     NO 
 RMS     Force            0.000386     0.000300     NO 
 Maximum Displacement     0.139681     0.001800     NO 
 RMS     Displacement     0.034483     0.001200     NO 
 Predicted change in Energy=-1.096223D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 03:23:00 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.955537    4.926669    1.229539
      2          6           0       -9.241129    4.413296   -0.013824
      3          1           0      -10.729094    4.218996    1.505864
      4          1           0      -10.451262    5.876208    1.050526
      5          1           0       -9.270682    5.039175    2.064446
      6          6           0       -8.101964    5.295533   -0.491345
      7          8           0       -7.073048    4.811641   -0.934919
      8          8           0       -8.217084    6.591091   -0.463117
      9          1           0       -9.049466    6.899197   -0.098688
     10          7           0       -8.701447    3.051256    0.152900
     11          1           0       -9.939658    4.386212   -0.847874
     12          1           0       -8.486496    2.878776    1.126430
     13          1           0       -9.404853    2.376617   -0.109379
     14          1           0       -4.829622   -0.327733    1.082284
     15          1           0       -6.894821    0.453971    0.185891
     16          6           0       -4.442943    0.534327    0.549831
     17          7           0       -6.563819    0.837438   -0.687379
     18          1           0       -4.637783    1.428606    1.133490
     19          8           0       -5.187120    2.822579   -1.738113
     20          6           0       -5.116290    0.619323   -0.819332
     21          1           0       -3.370357    0.410848    0.450969
     22          1           0       -7.064756    0.354878   -1.421102
     23          6           0       -4.553576    1.790305   -1.593746
     24          8           0       -3.351258    1.720000   -2.086945
     25          1           0       -4.918852   -0.293110   -1.375446
     26          1           0       -2.927560    0.867390   -1.962096
     27         29           0       -7.050579    2.807115   -1.006926
     28         17           0       -8.310564    2.462149   -3.099230
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523115   0.000000
     3  H    1.084226   2.135706   0.000000
     4  H    1.086008   2.176550   1.740941   0.000000
     5  H    1.085705   2.170669   1.763994   1.767039   0.000000
     6  C    2.556020   1.517915   3.471251   2.869451   2.822001
     7  O    3.606502   2.389074   4.435688   4.060496   3.725260
     8  O    2.942381   2.448126   3.976671   2.791724   3.147552
     9  H    2.544802   2.494722   3.546719   2.081401   2.861427
    10  N    2.499813   1.474519   2.702865   3.442083   2.816001
    11  H    2.146623   1.088263   2.488223   2.466931   3.058676
    12  H    2.522415   2.055335   2.639963   3.584782   2.482367
    13  H    2.932357   2.045482   2.785136   3.832426   3.439874
    14  H    7.342032   6.568121   7.460290   8.372140   7.035010
    15  H    5.519258   4.606658   5.533478   6.541904   5.495250
    16  C    7.081197   6.195699   7.348909   8.055202   6.774568
    17  N    5.648021   4.517569   5.796099   6.597100   5.705633
    18  H    6.365860   5.604953   6.710365   7.320149   5.946986
    19  O    5.997663   4.683860   6.571670   6.694203   6.004018
    20  C    6.794808   5.661924   7.061710   7.719659   6.716416
    21  H    8.022681   7.120505   8.352593   8.964867   7.670630
    22  H    6.023602   4.815371   6.076669   6.932709   6.241619
    23  C    6.854845   5.599052   7.324148   7.646533   6.796221
    24  O    8.055948   6.800166   8.578211   8.804989   7.955536
    25  H    7.707154   6.533479   7.900630   8.634430   7.694449
    26  H    8.721052   7.498692   9.171910   9.527342   8.593721
    27  Cu   4.234746   2.892159   4.673221   5.021662   4.398214
    28  Cl   5.245764   3.767315   5.490236   5.784364   5.850337
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220482   0.000000
     8  O    1.300970   2.167454   0.000000
     9  H    1.903596   2.993893   0.959477   0.000000
    10  N    2.410645   2.633248   3.625537   3.871829   0.000000
    11  H    2.081129   2.899314   2.824321   2.769263   2.077696
    12  H    2.933560   3.159583   4.047286   4.240475   1.011788
    13  H    3.219237   3.471048   4.392917   4.536534   1.009310
    14  H    6.693702   5.959467   7.857054   8.451644   5.222294
    15  H    5.035529   4.503029   6.311405   6.801794   3.163996
    16  C    6.094387   5.236158   7.207953   7.883666   4.962594
    17  N    4.720056   4.014335   5.990668   6.577987   3.190065
    18  H    5.440014   4.653360   6.481651   7.135024   4.484185
    19  O    4.020727   2.856259   5.000798   5.850149   3.997339
    20  C    5.557766   4.627937   6.738237   7.444865   4.439920
    21  H    6.865581   5.915876   7.907068   8.640201   5.956604
    22  H    5.133256   4.483212   6.413732   6.965340   3.525152
    23  C    5.108127   3.988767   6.143871   6.967711   4.673928
    24  O    6.156263   4.973643   7.073939   7.952787   5.950938
    25  H    6.492053   5.558157   7.687841   8.391743   5.275286
    26  H    6.967497   5.813543   7.936420   8.793902   6.525355
    27  Cu   2.750174   2.005946   3.996867   4.643876   2.032282
    28  Cl   3.856507   3.425756   4.899592   5.407090   3.328091
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.877832   0.000000
    13  H    2.206776   1.619496   0.000000
    14  H    7.215210   4.863782   5.446679   0.000000
    15  H    5.079588   3.049216   3.175533   2.383198   0.000000
    16  C    6.855980   4.709482   5.333773   1.084516   2.480043
    17  N    4.900596   3.339708   3.282473   2.738023   1.009559
    18  H    6.386165   4.112862   5.016812   1.767527   2.634782
    19  O    5.081741   4.369742   4.543229   4.243456   3.496904
    20  C    6.120061   4.499934   4.688698   2.143651   2.049631
    21  H    7.787569   5.720297   6.371294   1.753144   3.534682
    22  H    4.984506   3.857632   3.359182   3.424723   1.618989
    23  C    6.025357   4.904282   5.107053   3.423949   3.230221
    24  O    7.214637   6.167593   6.402181   4.052503   4.396072
    25  H    6.883522   5.389650   5.371645   2.459593   2.626853
    26  H    7.924211   6.669815   6.904032   3.783439   4.530334
    27  Cu   3.296304   2.572587   2.556076   4.373182   2.642793
    28  Cl   3.380025   4.249792   3.184964   6.114365   4.102332
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.474000   0.000000
    18  H    1.085521   2.715632   0.000000
    19  O    3.320329   2.634412   3.238988   0.000000
    20  C    1.528145   1.469805   2.167354   2.388203   0.000000
    21  H    1.084188   3.417019   1.762963   3.729499   2.169196
    22  H    3.284918   1.011016   3.683617   3.116980   2.056351
    23  C    2.486894   2.402194   2.752405   1.219758   1.512470
    24  O    3.090337   3.613620   3.480123   2.169736   2.435912
    25  H    2.148914   2.111277   3.055825   3.148176   1.086636
    26  H    2.952473   3.853334   3.580850   2.996422   2.481529
    27  Cu   3.793259   2.053941   3.507599   2.001837   2.926277
    28  Cl   5.656026   3.392319   5.698548   3.426142   4.335589
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.142025   0.000000
    23  C    2.735648   2.897634   0.000000
    24  O    2.855740   4.012103   1.301444   0.000000
    25  H    2.495834   2.242070   2.126429   2.648809   0.000000
    26  H    2.495473   4.203776   1.905619   0.960235   2.378269
    27  Cu   4.627266   2.487008   2.759217   4.004151   3.780404
    28  Cl   6.420078   2.967952   4.102781   5.115683   4.697509
                   26         27         28
    26  H    0.000000
    27  Cu   4.655552   0.000000
    28  Cl   5.728268   2.466637   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.90D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.857020    1.405978   -0.685932
      2          6           0        2.773699    0.362963   -0.444238
      3          1           0        4.014636    1.505704   -1.753995
      4          1           0        4.809536    1.109647   -0.256614
      5          1           0        3.575142    2.373776   -0.282611
      6          6           0        2.424670    0.148907    1.017413
      7          8           0        1.271847   -0.044037    1.368622
      8          8           0        3.359559    0.137696    1.922055
      9          1           0        4.238807    0.300024    1.573962
     10          7           0        1.517547    0.661312   -1.156473
     11          1           0        3.121520   -0.607937   -0.791643
     12          1           0        1.420700    1.659828   -1.288001
     13          1           0        1.548775    0.252264   -2.078651
     14          1           0       -3.372408    2.480442   -1.383312
     15          1           0       -1.501467    1.129845   -1.979213
     16          6           0       -3.190116    2.041747   -0.408381
     17          7           0       -1.651244    0.351235   -1.354278
     18          1           0       -2.358975    2.557062    0.062798
     19          8           0       -1.558309   -0.377486    1.175635
     20          6           0       -2.883377    0.554472   -0.579120
     21          1           0       -4.078417    2.190914    0.195054
     22          1           0       -1.728132   -0.472596   -1.935262
     23          6           0       -2.672502   -0.082708    0.776276
     24          8           0       -3.692160   -0.288471    1.558399
     25          1           0       -3.723350    0.066743   -1.066299
     26          1           0       -4.538077   -0.062213    1.164340
     27         29           0       -0.065051   -0.089720   -0.126180
     28         17           0        0.264129   -2.410543   -0.894110
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8327545      0.3115130      0.3021403
 Leave Link  202 at Tue Jul 27 03:23:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.7851936521 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.23D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     132
 GePol: Fraction of low-weight points (<1% of avg)   =       6.02%
 GePol: Cavity surface area                          =    295.597 Ang**2
 GePol: Cavity volume                                =    305.168 Ang**3
 Leave Link  301 at Tue Jul 27 03:23:00 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.31D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.78D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 03:23:00 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 03:23:00 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995384   -0.095925    0.000567    0.002835 Ang= -11.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04909611413    
 Leave Link  401 at Tue Jul 27 03:23:03 2021, MaxMem=  4294967296 cpu:        39.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.66D-15 for   2190.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.50D-15 for   1896    511.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for   2193.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.10D-12 for   1741   1713.
 E= -2747.57811089482    
 DIIS: error= 8.89D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57811089482     IErMin= 1 ErrMin= 8.89D-03
 ErrMax= 8.89D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-02 BMatP= 5.89D-02
 IDIUse=3 WtCom= 9.11D-01 WtEn= 8.89D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.02D-03 MaxDP=6.61D-01              OVMax= 1.18D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.35D-03    CP:  9.72D-01
 E= -2747.58404260852     Delta-E=       -0.005931713704 Rises=F Damp=F
 DIIS: error= 2.55D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58404260852     IErMin= 2 ErrMin= 2.55D-04
 ErrMax= 2.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-04 BMatP= 5.89D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03
 Coeff-Com: -0.277D-01 0.103D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.276D-01 0.103D+01
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.52D-04 MaxDP=1.33D-01 DE=-5.93D-03 OVMax= 3.88D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.28D-04    CP:  9.73D-01  1.18D+00
 E= -2747.58426693035     Delta-E=       -0.000224321830 Rises=F Damp=F
 DIIS: error= 1.56D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58426693035     IErMin= 3 ErrMin= 1.56D-04
 ErrMax= 1.56D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 4.63D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.56D-03
 Coeff-Com: -0.123D-01 0.261D+00 0.751D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.123D-01 0.261D+00 0.752D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.64D-04 MaxDP=5.65D-02 DE=-2.24D-04 OVMax= 1.18D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.55D-04    CP:  9.69D-01  1.17D+00  7.84D-01
 E= -2747.58428479065     Delta-E=       -0.000017860291 Rises=F Damp=F
 DIIS: error= 1.50D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58428479065     IErMin= 4 ErrMin= 1.50D-04
 ErrMax= 1.50D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-05 BMatP= 1.31D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
 Coeff-Com: -0.914D-03-0.928D-01 0.469D+00 0.625D+00
 Coeff-En:   0.000D+00 0.000D+00 0.118D+00 0.882D+00
 Coeff:     -0.912D-03-0.927D-01 0.468D+00 0.625D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=3.02D-02 DE=-1.79D-05 OVMax= 1.11D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.05D-05    CP:  9.71D-01  1.18D+00  8.96D-01  5.31D-01
 E= -2747.58429707323     Delta-E=       -0.000012282584 Rises=F Damp=F
 DIIS: error= 3.94D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58429707323     IErMin= 5 ErrMin= 3.94D-05
 ErrMax= 3.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-06 BMatP= 8.97D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.481D-03-0.598D-01 0.146D+00 0.268D+00 0.645D+00
 Coeff:      0.481D-03-0.598D-01 0.146D+00 0.268D+00 0.645D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.04D-05 MaxDP=8.70D-03 DE=-1.23D-05 OVMax= 3.08D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.16D-05    CP:  9.71D-01  1.18D+00  9.17D-01  6.61D-01  8.03D-01
 E= -2747.58429848588     Delta-E=       -0.000001412649 Rises=F Damp=F
 DIIS: error= 3.88D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58429848588     IErMin= 6 ErrMin= 3.88D-05
 ErrMax= 3.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-07 BMatP= 4.20D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.253D-03-0.333D-02-0.289D-01-0.114D-01 0.160D+00 0.884D+00
 Coeff:      0.253D-03-0.333D-02-0.289D-01-0.114D-01 0.160D+00 0.884D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=1.34D-03 DE=-1.41D-06 OVMax= 3.90D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.13D-06    CP:  9.71D-01  1.19D+00  9.29D-01  6.70D-01  8.02D-01
                    CP:  1.46D+00
 E= -2747.58429937228     Delta-E=       -0.000000886399 Rises=F Damp=F
 DIIS: error= 3.47D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58429937228     IErMin= 7 ErrMin= 3.47D-05
 ErrMax= 3.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-07 BMatP= 7.53D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.816D-04 0.179D-01-0.527D-01-0.830D-01-0.163D+00 0.231D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.816D-04 0.179D-01-0.527D-01-0.830D-01-0.163D+00 0.231D+00
 Coeff:      0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.13D-05 MaxDP=1.47D-03 DE=-8.86D-07 OVMax= 4.83D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  5.67D-06    CP:  9.71D-01  1.19D+00  9.19D-01  6.78D-01  8.27D-01
                    CP:  1.80D+00  1.47D+00
 E= -2747.58430022873     Delta-E=       -0.000000856451 Rises=F Damp=F
 DIIS: error= 2.94D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58430022873     IErMin= 8 ErrMin= 2.94D-05
 ErrMax= 2.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.92D-07 BMatP= 4.37D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-03 0.551D-02 0.159D-02-0.133D-01-0.100D+00-0.333D+00
 Coeff-Com:  0.201D+00 0.124D+01
 Coeff:     -0.136D-03 0.551D-02 0.159D-02-0.133D-01-0.100D+00-0.333D+00
 Coeff:      0.201D+00 0.124D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.25D-03 DE=-8.56D-07 OVMax= 5.77D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.92D-06    CP:  9.71D-01  1.19D+00  9.12D-01  6.77D-01  8.08D-01
                    CP:  2.15D+00  2.26D+00  2.20D+00
 E= -2747.58430105665     Delta-E=       -0.000000827918 Rises=F Damp=F
 DIIS: error= 2.39D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58430105665     IErMin= 9 ErrMin= 2.39D-05
 ErrMax= 2.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 2.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-04-0.219D-01 0.738D-01 0.104D+00 0.174D+00-0.506D+00
 Coeff-Com: -0.136D+01 0.658D+00 0.188D+01
 Coeff:      0.423D-04-0.219D-01 0.738D-01 0.104D+00 0.174D+00-0.506D+00
 Coeff:     -0.136D+01 0.658D+00 0.188D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=2.26D-03 DE=-8.28D-07 OVMax= 1.26D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.34D-05    CP:  9.71D-01  1.19D+00  9.05D-01  6.77D-01  7.14D-01
                    CP:  2.91D+00  3.00D+00  3.00D+00  2.91D+00
 E= -2747.58430224104     Delta-E=       -0.000001184391 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58430224104     IErMin=10 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-08 BMatP= 1.99D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.968D-04-0.135D-01 0.346D-01 0.535D-01 0.138D+00-0.636D-01
 Coeff-Com: -0.728D+00-0.377D+00 0.891D+00 0.106D+01
 Coeff:      0.968D-04-0.135D-01 0.346D-01 0.535D-01 0.138D+00-0.636D-01
 Coeff:     -0.728D+00-0.377D+00 0.891D+00 0.106D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.45D-05 MaxDP=1.38D-03 DE=-1.18D-06 OVMax= 7.81D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.33D-06    CP:  9.71D-01  1.19D+00  9.00D-01  6.71D-01  6.78D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.87D+00
 E= -2747.58430254079     Delta-E=       -0.000000299755 Rises=F Damp=F
 DIIS: error= 2.87D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58430254079     IErMin=11 ErrMin= 2.87D-06
 ErrMax= 2.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-09 BMatP= 6.41D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.857D-05 0.217D-02-0.885D-02-0.142D-01-0.108D-01 0.951D-01
 Coeff-Com:  0.174D+00-0.238D+00-0.241D+00 0.222D+00 0.102D+01
 Coeff:      0.857D-05 0.217D-02-0.885D-02-0.142D-01-0.108D-01 0.951D-01
 Coeff:      0.174D+00-0.238D+00-0.241D+00 0.222D+00 0.102D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.65D-06 MaxDP=4.25D-04 DE=-3.00D-07 OVMax= 2.30D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.53D-07    CP:  9.71D-01  1.19D+00  8.98D-01  6.68D-01  6.75D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.13D+00
                    CP:  1.33D+00
 E= -2747.58430256591     Delta-E=       -0.000000025122 Rises=F Damp=F
 DIIS: error= 2.18D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58430256591     IErMin=12 ErrMin= 2.18D-06
 ErrMax= 2.18D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-09 BMatP= 9.37D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.951D-05 0.242D-02-0.697D-02-0.121D-01-0.201D-01 0.358D-01
 Coeff-Com:  0.152D+00-0.282D-01-0.191D+00-0.683D-01 0.334D+00 0.803D+00
 Coeff:     -0.951D-05 0.242D-02-0.697D-02-0.121D-01-0.201D-01 0.358D-01
 Coeff:      0.152D+00-0.282D-01-0.191D+00-0.683D-01 0.334D+00 0.803D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.10D-06 MaxDP=1.18D-04 DE=-2.51D-08 OVMax= 5.35D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.80D-07    CP:  9.71D-01  1.19D+00  8.98D-01  6.68D-01  6.72D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.17D+00
                    CP:  1.42D+00  1.36D+00
 E= -2747.58430257002     Delta-E=       -0.000000004102 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58430257002     IErMin=13 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-09 BMatP= 3.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-05-0.363D-03 0.199D-02 0.254D-02 0.132D-02-0.258D-01
 Coeff-Com: -0.333D-01 0.712D-01 0.481D-01-0.799D-01-0.270D+00 0.130D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.365D-05-0.363D-03 0.199D-02 0.254D-02 0.132D-02-0.258D-01
 Coeff:     -0.333D-01 0.712D-01 0.481D-01-0.799D-01-0.270D+00 0.130D+00
 Coeff:      0.115D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=8.97D-07 MaxDP=8.50D-05 DE=-4.10D-09 OVMax= 4.49D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.22D-07    CP:  9.71D-01  1.19D+00  8.99D-01  6.67D-01  6.73D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.19D+00
                    CP:  1.46D+00  1.78D+00  1.83D+00
 E= -2747.58430257392     Delta-E=       -0.000000003901 Rises=F Damp=F
 DIIS: error= 1.75D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58430257392     IErMin=14 ErrMin= 1.75D-06
 ErrMax= 1.75D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-09 BMatP= 1.69D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-05-0.169D-02 0.495D-02 0.865D-02 0.136D-01-0.273D-01
 Coeff-Com: -0.109D+00 0.299D-01 0.136D+00 0.388D-01-0.267D+00-0.510D+00
 Coeff-Com:  0.141D+00 0.154D+01
 Coeff:      0.578D-05-0.169D-02 0.495D-02 0.865D-02 0.136D-01-0.273D-01
 Coeff:     -0.109D+00 0.299D-01 0.136D+00 0.388D-01-0.267D+00-0.510D+00
 Coeff:      0.141D+00 0.154D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=1.22D-04 DE=-3.90D-09 OVMax= 6.28D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.99D-07    CP:  9.71D-01  1.19D+00  8.99D-01  6.67D-01  6.77D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.22D+00
                    CP:  1.50D+00  2.29D+00  3.00D+00  2.71D+00
 E= -2747.58430257888     Delta-E=       -0.000000004959 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58430257888     IErMin=15 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-10 BMatP= 1.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-05 0.475D-03-0.229D-02-0.276D-02-0.263D-02 0.251D-01
 Coeff-Com:  0.401D-01-0.635D-01-0.590D-01 0.716D-01 0.255D+00-0.778D-01
 Coeff-Com: -0.105D+01-0.202D+00 0.206D+01
 Coeff:      0.265D-05 0.475D-03-0.229D-02-0.276D-02-0.263D-02 0.251D-01
 Coeff:      0.401D-01-0.635D-01-0.590D-01 0.716D-01 0.255D+00-0.778D-01
 Coeff:     -0.105D+01-0.202D+00 0.206D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.79D-06 MaxDP=1.84D-04 DE=-4.96D-09 OVMax= 9.64D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  9.71D-01  1.19D+00  8.99D-01  6.68D-01  6.82D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.56D+00  2.96D+00  3.00D+00  3.00D+00  2.45D+00
 E= -2747.58430258420     Delta-E=       -0.000000005328 Rises=F Damp=F
 DIIS: error= 7.79D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58430258420     IErMin=16 ErrMin= 7.79D-07
 ErrMax= 7.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-10 BMatP= 7.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.142D-02-0.472D-02-0.721D-02-0.110D-01 0.330D-01
 Coeff-Com:  0.969D-01-0.546D-01-0.129D+00 0.160D-01 0.327D+00 0.295D+00
 Coeff-Com: -0.710D+00-0.115D+01 0.125D+01 0.104D+01
 Coeff:     -0.237D-05 0.142D-02-0.472D-02-0.721D-02-0.110D-01 0.330D-01
 Coeff:      0.969D-01-0.546D-01-0.129D+00 0.160D-01 0.327D+00 0.295D+00
 Coeff:     -0.710D+00-0.115D+01 0.125D+01 0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.36D-06 MaxDP=1.38D-04 DE=-5.33D-09 OVMax= 7.21D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.35D-07    CP:  9.71D-01  1.19D+00  8.99D-01  6.68D-01  6.85D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.27D+00
                    CP:  1.60D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.81D+00
 E= -2747.58430258640     Delta-E=       -0.000000002194 Rises=F Damp=F
 DIIS: error= 3.39D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58430258640     IErMin=17 ErrMin= 3.39D-07
 ErrMax= 3.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 3.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.206D-05 0.335D-03-0.820D-03-0.138D-02-0.342D-02 0.142D-02
 Coeff-Com:  0.194D-01 0.990D-02-0.257D-01-0.269D-01 0.141D-01 0.158D+00
 Coeff-Com:  0.201D+00-0.355D+00-0.480D+00 0.419D+00 0.107D+01
 Coeff:     -0.206D-05 0.335D-03-0.820D-03-0.138D-02-0.342D-02 0.142D-02
 Coeff:      0.194D-01 0.990D-02-0.257D-01-0.269D-01 0.141D-01 0.158D+00
 Coeff:      0.201D+00-0.355D+00-0.480D+00 0.419D+00 0.107D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.13D-07 MaxDP=7.24D-05 DE=-2.19D-09 OVMax= 3.84D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.62D-07    CP:  9.71D-01  1.19D+00  8.99D-01  6.69D-01  6.87D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00  1.64D+00
 E= -2747.58430258682     Delta-E=       -0.000000000421 Rises=F Damp=F
 DIIS: error= 1.24D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58430258682     IErMin=18 ErrMin= 1.24D-07
 ErrMax= 1.24D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-06-0.365D-03 0.130D-02 0.192D-02 0.252D-02-0.105D-01
 Coeff-Com: -0.259D-01 0.208D-01 0.345D-01-0.128D-01-0.102D+00-0.504D-01
 Coeff-Com:  0.289D+00 0.275D+00-0.550D+00-0.226D+00 0.304D+00 0.105D+01
 Coeff:      0.120D-06-0.365D-03 0.130D-02 0.192D-02 0.252D-02-0.105D-01
 Coeff:     -0.259D-01 0.208D-01 0.345D-01-0.128D-01-0.102D+00-0.504D-01
 Coeff:      0.289D+00 0.275D+00-0.550D+00-0.226D+00 0.304D+00 0.105D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.91D-07 MaxDP=2.76D-05 DE=-4.21D-10 OVMax= 1.48D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.53D-08    CP:  9.71D-01  1.19D+00  8.99D-01  6.69D-01  6.89D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.38D+00  1.90D+00  1.34D+00
 E= -2747.58430258696     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 5.38D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58430258696     IErMin=19 ErrMin= 5.38D-08
 ErrMax= 5.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-12 BMatP= 2.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.526D-06-0.134D-03 0.406D-03 0.558D-03 0.128D-02-0.202D-02
 Coeff-Com: -0.796D-02 0.213D-03 0.113D-01 0.440D-02-0.187D-01-0.442D-01
 Coeff-Com: -0.546D-02 0.118D+00 0.366D-01-0.127D+00-0.188D+00 0.118D+00
 Coeff-Com:  0.110D+01
 Coeff:      0.526D-06-0.134D-03 0.406D-03 0.558D-03 0.128D-02-0.202D-02
 Coeff:     -0.796D-02 0.213D-03 0.113D-01 0.440D-02-0.187D-01-0.442D-01
 Coeff:     -0.546D-02 0.118D+00 0.366D-01-0.127D+00-0.188D+00 0.118D+00
 Coeff:      0.110D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=9.12D-08 MaxDP=7.31D-06 DE=-1.37D-10 OVMax= 3.95D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  9.71D-01  1.19D+00  9.00D-01  6.69D-01  6.89D-01
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.96D+00  1.39D+00  1.13D+00
 E= -2747.58430258692     Delta-E=        0.000000000038 Rises=F Damp=F
 DIIS: error= 3.64D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58430258696     IErMin=20 ErrMin= 3.64D-08
 ErrMax= 3.64D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 6.34D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.690D-07 0.104D-03-0.358D-03-0.544D-03-0.713D-03 0.294D-02
 Coeff-Com:  0.720D-02-0.565D-02-0.959D-02 0.313D-02 0.280D-01 0.169D-01
 Coeff-Com: -0.762D-01-0.790D-01 0.142D+00 0.680D-01-0.724D-01-0.294D+00
 Coeff-Com: -0.465D-01 0.132D+01
 Coeff:     -0.690D-07 0.104D-03-0.358D-03-0.544D-03-0.713D-03 0.294D-02
 Coeff:      0.720D-02-0.565D-02-0.959D-02 0.313D-02 0.280D-01 0.169D-01
 Coeff:     -0.762D-01-0.790D-01 0.142D+00 0.680D-01-0.724D-01-0.294D+00
 Coeff:     -0.465D-01 0.132D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.34D-08 MaxDP=7.10D-06 DE= 3.82D-11 OVMax= 1.55D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58430258707     Delta-E=       -0.000000000156 Rises=F Damp=F
 DIIS: error= 2.76D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58430258707     IErMin=20 ErrMin= 2.76D-08
 ErrMax= 2.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 1.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.155D-04-0.478D-04-0.667D-04-0.151D-03 0.180D-03 0.821D-03
 Coeff-Com:  0.241D-03-0.124D-02-0.849D-03 0.175D-02 0.647D-02 0.407D-02
 Coeff-Com: -0.140D-01-0.145D-01 0.170D-01 0.350D-01-0.234D-03-0.183D+00
 Coeff-Com: -0.754D-01 0.122D+01
 Coeff:      0.155D-04-0.478D-04-0.667D-04-0.151D-03 0.180D-03 0.821D-03
 Coeff:      0.241D-03-0.124D-02-0.849D-03 0.175D-02 0.647D-02 0.407D-02
 Coeff:     -0.140D-01-0.145D-01 0.170D-01 0.350D-01-0.234D-03-0.183D+00
 Coeff:     -0.754D-01 0.122D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.56D-08 MaxDP=6.99D-06 DE=-1.56D-10 OVMax= 5.73D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  1.00D+00
 E= -2747.58430258709     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 2.29D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58430258709     IErMin=20 ErrMin= 2.29D-08
 ErrMax= 2.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-13 BMatP= 3.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.627D-05 0.847D-05-0.267D-04-0.209D-03-0.184D-03 0.713D-03
 Coeff-Com:  0.286D-03-0.826D-03-0.230D-02 0.909D-03 0.105D-01 0.386D-02
 Coeff-Com: -0.223D-01-0.370D-02 0.214D-01 0.430D-01-0.401D-01-0.242D+00
 Coeff-Com:  0.246D+00 0.985D+00
 Coeff:      0.627D-05 0.847D-05-0.267D-04-0.209D-03-0.184D-03 0.713D-03
 Coeff:      0.286D-03-0.826D-03-0.230D-02 0.909D-03 0.105D-01 0.386D-02
 Coeff:     -0.223D-01-0.370D-02 0.214D-01 0.430D-01-0.401D-01-0.242D+00
 Coeff:      0.246D+00 0.985D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=7.31D-09 MaxDP=9.94D-07 DE=-1.64D-11 OVMax= 4.84D-07

 Error on total polarization charges =  0.01496
 SCF Done:  E(UBHandHLYP) =  -2747.58430259     A.U. after   22 cycles
            NFock= 22  Conv=0.73D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739160089844D+03 PE=-9.650694026946D+03 EE= 2.592164440862D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 03:26:21 2021, MaxMem=  4294967296 cpu:      3149.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.18452742D+03


 **** Warning!!: The largest beta MO coefficient is  0.19012747D+03

 Leave Link  801 at Tue Jul 27 03:26:22 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 03:26:22 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 03:26:22 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     261
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 03:30:44 2021, MaxMem=  4294967296 cpu:      4182.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.61D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.78D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.51D-01 6.21D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-03 4.48D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.22D-05 7.73D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 3.68D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.71D-09 3.75D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.60D-11 2.44D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D-13 2.20D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.84D-15 3.37D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 6.66D-16 2.89D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.89 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 03:48:05 2021, MaxMem=  4294967296 cpu:     16650.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     261
 Leave Link  701 at Tue Jul 27 03:48:14 2021, MaxMem=  4294967296 cpu:       137.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 03:48:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 03:51:43 2021, MaxMem=  4294967296 cpu:      3347.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.55883216D-01 5.72787387D+00-2.61106915D+00
 Polarizability= 1.82257670D+02-4.60984375D-01 1.41668555D+02
                -3.76895039D-01-3.19965449D+00 1.43737414D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000356812   -0.000069663   -0.000116685
      2        6           0.000310178   -0.000334853    0.000080237
      3        1           0.000063422   -0.000069408    0.000046002
      4        1           0.000318562   -0.000110293    0.000160723
      5        1           0.000097349   -0.000019689   -0.000020405
      6        6           0.001367884   -0.000908769    0.001591152
      7        8          -0.000516122    0.001027335    0.000592164
      8        8          -0.000518697   -0.000042905   -0.000822757
      9        1          -0.000400101    0.000119071   -0.000078054
     10        7          -0.000518589    0.001494389    0.000644910
     11        1           0.000179980   -0.000186855   -0.000157372
     12        1           0.000358538    0.000432667    0.000017896
     13        1          -0.000374487   -0.000422750    0.000111540
     14        1           0.000059352    0.000028991    0.000029308
     15        1          -0.000198303   -0.000099844    0.000041402
     16        6          -0.000102672    0.000073074    0.000068833
     17        7          -0.000473796    0.000027079    0.000590799
     18        1          -0.000081356    0.000225984    0.000100807
     19        8           0.000410597    0.000407925   -0.000058607
     20        6           0.000082762   -0.000520277    0.000128803
     21        1          -0.000108701   -0.000019381    0.000239044
     22        1           0.000116487   -0.000568856   -0.000144908
     23        6           0.000362473    0.000096837    0.000065256
     24        8           0.000222837    0.000157456   -0.000338591
     25        1          -0.000144502   -0.000037255   -0.000022336
     26        1           0.000086783   -0.000197797   -0.000237979
     27       29          -0.000192500   -0.000424136   -0.002197198
     28       17          -0.000050565   -0.000058077   -0.000313983
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002197198 RMS     0.000483003
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 03:51:43 2021, MaxMem=  4294967296 cpu:         2.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001171118 RMS     0.000230629
 Search for a local minimum.
 Step number  25 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .23063D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.16D-03 DEPred=-1.10D-03 R= 1.06D+00
 TightC=F SS=  1.41D+00  RLast= 6.39D-01 DXNew= 5.0454D+00 1.9164D+00
 Trust test= 1.06D+00 RLast= 6.39D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  0 -1  1  1  0  0  0  0  1  0  0  0  0  0  0
 ITU=  0  0  0  1  0
     Eigenvalues ---   -0.00105   0.00011   0.00074   0.00130   0.00160
     Eigenvalues ---    0.00211   0.00266   0.00306   0.00384   0.00750
     Eigenvalues ---    0.01018   0.01070   0.01238   0.01312   0.01704
     Eigenvalues ---    0.01892   0.02400   0.02543   0.02874   0.02967
     Eigenvalues ---    0.03034   0.03647   0.03883   0.04188   0.04431
     Eigenvalues ---    0.04549   0.04620   0.04698   0.04797   0.04867
     Eigenvalues ---    0.04958   0.05309   0.05377   0.05800   0.06272
     Eigenvalues ---    0.07433   0.09383   0.11343   0.11815   0.12116
     Eigenvalues ---    0.12557   0.13297   0.13405   0.14298   0.14637
     Eigenvalues ---    0.16049   0.16657   0.16765   0.16955   0.17006
     Eigenvalues ---    0.19072   0.19674   0.21192   0.23704   0.24335
     Eigenvalues ---    0.28518   0.28936   0.31439   0.32145   0.33000
     Eigenvalues ---    0.35672   0.36025   0.36203   0.36240   0.36307
     Eigenvalues ---    0.36418   0.36935   0.37022   0.38229   0.44434
     Eigenvalues ---    0.47099   0.47890   0.48343   0.51558   0.55747
     Eigenvalues ---    0.55871   0.67465   0.83533
 Eigenvalue     1 is  -1.05D-03 should be greater than     0.000000 Eigenvector:
                          D85       D84       D78       D67       D64
   1                   -0.32417   0.24054   0.23031  -0.21955  -0.21821
                          D82       D69       D66       D79       D83
   1                    0.21787  -0.21403  -0.21268   0.20948   0.19704
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.48079042D-03 EMin=-1.05291848D-03
 Quartic linear search produced a step of  0.38286.
 Iteration  1 RMS(Cart)=  0.16439477 RMS(Int)=  0.02015583
 Iteration  2 RMS(Cart)=  0.06201727 RMS(Int)=  0.00427714
 Iteration  3 RMS(Cart)=  0.00211532 RMS(Int)=  0.00410843
 Iteration  4 RMS(Cart)=  0.00000499 RMS(Int)=  0.00410843
 Iteration  5 RMS(Cart)=  0.00000006 RMS(Int)=  0.00410843
 ITry= 1 IFail=0 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87827  -0.00011   0.00036   0.00031   0.00067   2.87894
    R2        2.04889   0.00002  -0.00005   0.00018   0.00013   2.04902
    R3        2.05226  -0.00027   0.00032  -0.00107  -0.00075   2.05150
    R4        2.05168   0.00003  -0.00065   0.00100   0.00034   2.05203
    R5        2.86844  -0.00024  -0.00143  -0.00081  -0.00462   2.86382
    R6        2.78644  -0.00117  -0.00153  -0.00532  -0.00641   2.78003
    R7        2.05652   0.00001   0.00065  -0.00065   0.00000   2.05652
    R8        2.30638  -0.00019  -0.00011  -0.00173  -0.00840   2.29798
    R9        2.45848   0.00014   0.00004   0.00133   0.00137   2.45984
   R10        5.19708  -0.00027   0.00755   0.02331   0.03209   5.22917
   R11        5.39755   0.00037   0.02961   0.08011   0.12125   5.51880
   R12        3.79069   0.00051   0.00713   0.02013   0.02353   3.81422
   R13        1.81315   0.00036   0.00010  -0.00016  -0.00006   1.81309
   R14        1.91200   0.00001  -0.00009  -0.00030  -0.00039   1.91161
   R15        1.90732   0.00050   0.00055   0.00060  -0.00085   1.90647
   R16        3.84046   0.00024   0.01275   0.00381   0.01742   3.85788
   R17        4.83028   0.00017   0.03015  -0.00083   0.03029   4.86057
   R18        2.04944  -0.00001  -0.00003  -0.00006  -0.00009   2.04935
   R19        1.90779   0.00012   0.00018   0.00136   0.00154   1.90933
   R20        2.05134   0.00025  -0.00008  -0.00052  -0.00060   2.05074
   R21        2.88778   0.00026  -0.00005   0.00423   0.00419   2.89196
   R22        2.04882  -0.00014   0.00037  -0.00355  -0.00318   2.04564
   R23        2.77753   0.00004   0.00045  -0.00290  -0.00033   2.77720
   R24        1.91054   0.00019  -0.00043   0.00347   0.00873   1.91927
   R25        2.30501   0.00051  -0.00054   0.00269   0.00258   2.30758
   R26        3.78292   0.00043   0.00360   0.03227   0.02526   3.80819
   R27        2.85815   0.00083  -0.00031   0.00461   0.00480   2.86296
   R28        2.05344   0.00002   0.00009  -0.00114  -0.00105   2.05239
   R29        4.69976   0.00036   0.01657   0.05843   0.07118   4.77094
   R30        2.45937   0.00051   0.00001  -0.00031  -0.00030   2.45907
   R31        1.81458   0.00018  -0.00050   0.00226   0.00177   1.81635
   R32        4.66127   0.00029  -0.02414  -0.02563  -0.04977   4.61150
    A1        1.89938  -0.00002  -0.00010  -0.00073  -0.00085   1.89853
    A2        1.95438   0.00012  -0.00292   0.00711   0.00419   1.95857
    A3        1.94638  -0.00017   0.00428  -0.00769  -0.00342   1.94296
    A4        1.86191   0.00009  -0.00070   0.00391   0.00320   1.86511
    A5        1.89832   0.00004  -0.00100  -0.00017  -0.00119   1.89713
    A6        1.90085  -0.00004   0.00026  -0.00206  -0.00179   1.89906
    A7        1.99645   0.00008   0.00641  -0.00021   0.00684   2.00329
    A8        1.97220  -0.00033   0.00418  -0.00894  -0.00448   1.96772
    A9        1.91024   0.00019  -0.00329   0.00620   0.00312   1.91336
   A10        1.87315   0.00012   0.00003  -0.00268  -0.00274   1.87042
   A11        1.82872  -0.00005  -0.00712   0.00409  -0.00382   1.82491
   A12        1.87402   0.00000  -0.00129   0.00263   0.00079   1.87481
   A13        2.11365   0.00026   0.00059  -0.00064  -0.00300   2.11065
   A14        2.10083  -0.00034  -0.00053  -0.00087  -0.00202   2.09881
   A15        1.38980  -0.00007   0.00051   0.00031   0.00155   1.39135
   A16        2.06839   0.00009   0.00006   0.00168   0.00445   2.07284
   A17        2.79038   0.00040  -0.00053   0.00118  -0.00201   2.78837
   A18        2.77890  -0.00035  -0.00396  -0.00279  -0.00626   2.77264
   A19        1.98755   0.00002   0.00010  -0.00140  -0.00130   1.98625
   A20        1.92199  -0.00005  -0.00133  -0.00660  -0.00594   1.91605
   A21        1.91025   0.00020  -0.00035   0.00237   0.00005   1.91030
   A22        1.92171   0.00009  -0.00148   0.01151   0.01067   1.93238
   A23        1.85891   0.00006  -0.00042  -0.00022  -0.00125   1.85766
   A24        1.93485  -0.00003  -0.00855  -0.00412  -0.01423   1.92062
   A25        1.90378   0.00000   0.00004  -0.00419  -0.00417   1.89961
   A26        1.90391   0.00000   0.00008  -0.00262  -0.00256   1.90135
   A27        1.88280  -0.00016   0.00048   0.00786   0.00831   1.89111
   A28        1.93567  -0.00014   0.00034  -0.00338  -0.00304   1.93263
   A29        1.89697  -0.00008   0.00095  -0.00866  -0.00770   1.88928
   A30        1.93966   0.00037  -0.00185   0.01106   0.00919   1.94885
   A31        1.92217   0.00005  -0.00085  -0.00827  -0.00535   1.91682
   A32        1.85877  -0.00016  -0.00048  -0.00257  -0.00732   1.85145
   A33        1.93049   0.00015  -0.00178   0.01626   0.02384   1.95433
   A34        2.01942  -0.00008   0.00115  -0.01794  -0.02581   1.99362
   A35        1.94096  -0.00047   0.00148  -0.02642  -0.02166   1.91930
   A36        1.91546   0.00019  -0.00281  -0.01211  -0.01338   1.90208
   A37        1.90897   0.00032  -0.00211   0.01314   0.00947   1.91844
   A38        1.87285   0.00015   0.00025  -0.01674  -0.02479   1.84807
   A39        1.92783  -0.00008   0.00094   0.01614   0.01835   1.94618
   A40        1.89701  -0.00010   0.00232   0.02647   0.03127   1.92829
   A41        0.93438  -0.00019  -0.00455  -0.03020  -0.04251   0.89187
   A42        2.12066  -0.00034   0.00019  -0.01640  -0.02546   2.09521
   A43        2.07226  -0.00014  -0.00027   0.00626   0.01001   2.08226
   A44        2.08969   0.00048   0.00002   0.00948   0.01458   2.10428
   A45        1.98923   0.00022  -0.00107   0.00179   0.00073   1.98996
   A46        1.01663  -0.00021  -0.00289  -0.00713  -0.01069   1.00594
   A47        1.30202  -0.00005  -0.00308  -0.00490  -0.00983   1.29219
   A48        2.00133  -0.00005   0.00742   0.01288   0.02575   2.02708
   A49        2.74198  -0.00006   0.00331   0.06922   0.05330   2.79528
   A50        1.66120   0.00016   0.00881   0.01754   0.02201   1.68321
   A51        1.42060  -0.00017  -0.00415  -0.01004  -0.01725   1.40335
   A52        1.71669   0.00002  -0.00370  -0.00803  -0.01629   1.70041
   A53        3.00910   0.00015   0.02413   0.02806   0.03329   3.04239
   A54        1.73603   0.00019   0.00353   0.01043   0.00903   1.74506
   A55        2.87131  -0.00041  -0.01142  -0.00463  -0.01426   2.85705
   A56        1.78121   0.00012  -0.00581   0.05569   0.03941   1.82062
   A57        1.65685   0.00026   0.01907   0.01944   0.03638   1.69324
   A58        1.45772  -0.00004  -0.00055   0.06378   0.05156   1.50928
   A59        1.37333   0.00021   0.02497   0.01777   0.04169   1.41502
   A60        1.52287   0.00017   0.00001  -0.07113  -0.06611   1.45677
   A61        1.73833   0.00011  -0.00328  -0.01083  -0.01476   1.72358
   A62        1.28484  -0.00006   0.01710   0.04132   0.04977   1.33461
   A63        2.88879   0.00005  -0.00411   0.00951  -0.00371   2.88508
   A64        3.30335  -0.00009   0.00434   0.00798   0.01593   3.31928
   A65        3.53148   0.00023   0.00758   0.11251   0.11929   3.65077
   A66        3.14509  -0.00036  -0.02495  -0.01162  -0.03555   3.10954
    D1       -3.11451   0.00009   0.00397  -0.01058  -0.00705  -3.12157
    D2       -0.96421   0.00006   0.01232  -0.02172  -0.00897  -0.97318
    D3        1.12314  -0.00002   0.01116  -0.01991  -0.00873   1.11441
    D4        1.11470  -0.00007   0.00665  -0.01918  -0.01297   1.10172
    D5       -3.01819  -0.00011   0.01501  -0.03032  -0.01489  -3.03308
    D6       -0.93084  -0.00019   0.01385  -0.02851  -0.01465  -0.94548
    D7       -1.02037   0.00002   0.00530  -0.01604  -0.01118  -1.03155
    D8        1.12993  -0.00002   0.01366  -0.02719  -0.01310   1.11683
    D9       -3.06590  -0.00010   0.01249  -0.02538  -0.01286  -3.07876
   D10        2.47405  -0.00034   0.01686  -0.02001  -0.00284   2.47121
   D11       -0.69483  -0.00013  -0.00832  -0.01258  -0.02122  -0.71605
   D12        2.48875  -0.00014   0.01718  -0.01863  -0.00181   2.48694
   D13        0.27121  -0.00007   0.00692  -0.00601   0.00030   0.27151
   D14       -2.89767   0.00015  -0.01826   0.00143  -0.01808  -2.91575
   D15        0.28591   0.00014   0.00725  -0.00463   0.00133   0.28724
   D16       -1.71741  -0.00010   0.01169  -0.00971   0.00230  -1.71510
   D17        1.39690   0.00011  -0.01349  -0.00228  -0.01607   1.38083
   D18       -1.70271   0.00010   0.01202  -0.00833   0.00334  -1.69938
   D19       -0.48964  -0.00014  -0.03370   0.01027  -0.02293  -0.51258
   D20        1.54826   0.00002  -0.03519   0.00756  -0.02784   1.52043
   D21       -2.62843  -0.00013  -0.02095   0.01217  -0.00817  -2.63660
   D22        1.72751  -0.00017  -0.02253   0.00158  -0.01933   1.70818
   D23       -2.51777  -0.00001  -0.02402  -0.00113  -0.02423  -2.54200
   D24       -0.41128  -0.00016  -0.00978   0.00348  -0.00456  -0.41584
   D25       -2.59772  -0.00017  -0.03131   0.00625  -0.02460  -2.62232
   D26       -0.55981  -0.00001  -0.03279   0.00354  -0.02951  -0.58932
   D27        1.54668  -0.00016  -0.01855   0.00815  -0.00984   1.53684
   D28       -0.01852   0.00012  -0.02323  -0.01885  -0.04140  -0.05992
   D29       -3.13332  -0.00008   0.00148  -0.02611  -0.02319   3.12667
   D30        0.03091  -0.00015   0.02840   0.00047   0.02880   0.05971
   D31       -3.13727   0.00006   0.00386   0.00768   0.01070  -3.12657
   D32        3.05222  -0.00025  -0.04473   0.01749  -0.02633   3.02589
   D33       -0.23179  -0.00002  -0.00536   0.00316  -0.00124  -0.23303
   D34        0.04496   0.00001  -0.01155   0.00228  -0.00802   0.03694
   D35       -3.10013   0.00037   0.01340   0.01390   0.02753  -3.07260
   D36        0.35268  -0.00019  -0.05992  -0.06113  -0.12089   0.23180
   D37        1.38441   0.00017   0.01148   0.01481   0.02740   1.41181
   D38        3.01524   0.00010   0.05875  -0.01169   0.04713   3.06237
   D39       -2.99119   0.00012   0.05256  -0.01257   0.04035  -2.95084
   D40        0.14691   0.00048   0.07751  -0.00095   0.07590   0.22280
   D41       -2.68347  -0.00007   0.00419  -0.07598  -0.07252  -2.75599
   D42       -1.65174   0.00029   0.07559  -0.00004   0.07576  -1.57598
   D43       -0.11719   0.00008   0.00930  -0.07738  -0.05839  -0.17558
   D44       -3.01333   0.00012   0.01674  -0.00785   0.01048  -3.00286
   D45        0.25032   0.00011   0.00571  -0.00192   0.00262   0.25294
   D46        0.35165   0.00024   0.00788  -0.00302   0.00245   0.35410
   D47        1.41460  -0.00007   0.05809   0.03458   0.09550   1.51010
   D48       -2.66996   0.00009  -0.01452  -0.05798  -0.06101  -2.73097
   D49       -1.37368   0.00009   0.00710  -0.01023  -0.00003  -1.37371
   D50       -1.88087   0.00013   0.01435   0.00137   0.01247  -1.86840
   D51       -1.77954   0.00025   0.01653   0.00026   0.01230  -1.76724
   D52       -0.71659  -0.00006   0.06673   0.03786   0.10535  -0.61124
   D53        1.48204   0.00011  -0.00587  -0.05470  -0.05116   1.43088
   D54        2.77832   0.00010   0.01575  -0.00695   0.00982   2.78814
   D55        1.10518  -0.00011  -0.00800   0.05616   0.05087   1.15605
   D56       -3.10844  -0.00009  -0.00855   0.01131  -0.00013  -3.10857
   D57       -1.02879   0.00009  -0.00872   0.04434   0.03579  -0.99299
   D58       -0.99202  -0.00002  -0.00830   0.06512   0.05952  -0.93250
   D59        1.07755  -0.00001  -0.00886   0.02028   0.00852   1.08607
   D60       -3.12598   0.00017  -0.00903   0.05330   0.04445  -3.08154
   D61       -3.10428  -0.00008  -0.00848   0.07091   0.06515  -3.03913
   D62       -1.03471  -0.00007  -0.00904   0.02607   0.01415  -1.02056
   D63        1.04494   0.00012  -0.00921   0.05909   0.05007   1.09502
   D64       -0.48051  -0.00005   0.00291  -0.26364  -0.25854  -0.73905
   D65       -2.57551  -0.00010   0.00532  -0.22289  -0.21595  -2.79146
   D66        1.64250  -0.00003   0.00187  -0.25379  -0.24888   1.39362
   D67       -2.53046   0.00002   0.00511  -0.26529  -0.26074  -2.79120
   D68        1.65772  -0.00003   0.00752  -0.22454  -0.21815   1.43958
   D69       -0.40745   0.00005   0.00407  -0.25544  -0.25107  -0.65852
   D70        2.11787  -0.00019  -0.00069   0.01211   0.01813   2.13601
   D71       -2.07679  -0.00014  -0.00300   0.00963   0.02048  -2.05631
   D72       -0.07632   0.00004  -0.00932  -0.08315  -0.08623  -0.16254
   D73        3.10167   0.00000  -0.00704  -0.06239  -0.06535   3.03632
   D74        2.76389  -0.00033  -0.01817  -0.12173  -0.13083   2.63306
   D75        1.72966   0.00006  -0.06055  -0.15067  -0.20509   1.52457
   D76       -0.49726  -0.00014   0.00983  -0.07443  -0.06668  -0.56393
   D77       -1.76910  -0.00010  -0.00799  -0.10402  -0.10681  -1.87592
   D78       -1.82966   0.00056   0.00587   0.28765   0.29279  -1.53686
   D79        1.27519   0.00059   0.00356   0.26661   0.27154   1.54673
   D80        0.28152   0.00019   0.00618   0.23854   0.24552   0.52703
   D81       -2.89682   0.00022   0.00387   0.21750   0.22426  -2.67256
   D82        2.36654   0.00012   0.00870   0.26282   0.27023   2.63677
   D83       -0.81180   0.00015   0.00639   0.24179   0.24897  -0.56283
   D84       -2.14131   0.00058   0.06192   0.21613   0.27962  -1.86168
   D85        2.61107   0.00019   0.00732  -0.33063  -0.33234   2.27873
   D86       -1.64092   0.00038   0.01542   0.16708   0.18070  -1.46022
   D87       -1.84302   0.00038   0.01485   0.15214   0.16894  -1.67407
   D88        1.28261   0.00008  -0.00534   0.14774   0.14427   1.42689
   D89        3.04265   0.00015  -0.01073   0.15399   0.14123  -3.09931
   D90       -3.10474   0.00018   0.00312   0.07479   0.07857  -3.02617
   D91        0.07258   0.00016   0.00535   0.09572   0.10041   0.17299
         Item               Value     Threshold  Converged?
 Maximum Force            0.001171     0.000450     NO 
 RMS     Force            0.000231     0.000300     YES
 Maximum Displacement     1.024839     0.001800     NO 
 RMS     Displacement     0.217762     0.001200     NO 
 Predicted change in Energy=-1.517159D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 03:51:44 2021, MaxMem=  4294967296 cpu:         1.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.832934    4.790609    1.313105
      2          6           0       -9.160922    4.358593    0.015909
      3          1           0      -10.621080    4.084582    1.549857
      4          1           0      -10.299859    5.766985    1.228141
      5          1           0       -9.125311    4.811408    2.136504
      6          6           0       -8.012973    5.241991   -0.429589
      7          8           0       -7.014429    4.763292   -0.932090
      8          8           0       -8.102950    6.536401   -0.325616
      9          1           0       -8.912906    6.835930    0.092466
     10          7           0       -8.651504    2.979587    0.071155
     11          1           0       -9.877736    4.408586   -0.801401
     12          1           0       -8.399909    2.745414    1.022555
     13          1           0       -9.384320    2.339758   -0.196053
     14          1           0       -5.076208    0.182881    1.334798
     15          1           0       -7.042122    0.367591   -0.050829
     16          6           0       -4.686951    0.946886    0.670836
     17          7           0       -6.600987    0.779810   -0.860972
     18          1           0       -5.058309    1.914108    0.993701
     19          8           0       -5.162586    2.723305   -1.900592
     20          6           0       -5.141484    0.641587   -0.758217
     21          1           0       -3.607673    0.953169    0.754101
     22          1           0       -6.973773    0.285705   -1.666208
     23          6           0       -4.559543    1.681917   -1.693267
     24          8           0       -3.387915    1.506357   -2.231605
     25          1           0       -4.814506   -0.353345   -1.045903
     26          1           0       -3.026100    0.625305   -2.102434
     27         29           0       -7.034519    2.757354   -1.155098
     28         17           0       -8.272112    2.576985   -3.250544
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523468   0.000000
     3  H    1.084297   2.135448   0.000000
     4  H    1.085609   2.179507   1.742746   0.000000
     5  H    1.085887   2.168693   1.763450   1.765733   0.000000
     6  C    2.559880   1.515470   3.472755   2.872897   2.829758
     7  O    3.603556   2.381158   4.430422   4.058084   3.724836
     8  O    2.953987   2.445158   3.983691   2.798673   3.175352
     9  H    2.553379   2.490898   3.551304   2.087113   2.884770
    10  N    2.493595   1.471127   2.699408   3.438790   2.801022
    11  H    2.149205   1.088263   2.487158   2.478402   3.059362
    12  H    2.514121   2.048126   2.646700   3.575187   2.456709
    13  H    2.912985   2.042187   2.760830   3.822620   3.408366
    14  H    6.622543   5.988399   6.783445   7.647230   6.201711
    15  H    5.404816   4.519055   5.402514   6.434444   5.373230
    16  C    6.455064   5.664370   6.769911   7.419479   6.064795
    17  N    5.590940   4.486634   5.735396   6.551181   5.622353
    18  H    5.583307   4.874732   5.997056   6.509490   5.122582
    19  O    6.034380   4.725869   6.599533   6.741256   6.030050
    20  C    6.596549   5.529130   6.870763   7.538179   6.452727
    21  H    7.334324   6.555945   7.721843   8.257293   6.873236
    22  H    6.111078   4.919508   6.170688   7.034525   6.290606
    23  C    6.819890   5.590937   7.282368   7.627165   6.731055
    24  O    8.055405   6.820131   8.559520   8.825971   7.932304
    25  H    7.563716   6.497779   7.755608   8.527532   7.442137
    26  H    8.680360   7.487380   9.109860   9.509846   8.525985
    27  Cu   4.249386   2.908061   4.684201   5.039857   4.407402
    28  Cl   5.306900   3.825419   5.552869   5.860587   5.894140
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.216038   0.000000
     8  O    1.301693   2.167166   0.000000
     9  H    1.903435   2.991614   0.959447   0.000000
    10  N    2.403526   2.620709   3.620672   3.865251   0.000000
    11  H    2.076090   2.888152   2.811376   2.760777   2.075340
    12  H    2.913990   3.132414   4.034517   4.226174   1.011583
    13  H    3.218398   3.468667   4.389819   4.530014   1.008861
    14  H    6.110012   5.465862   7.230862   7.779891   4.711804
    15  H    4.984554   4.483254   6.265388   6.734966   3.070426
    16  C    5.542678   4.748840   6.626058   7.271454   4.495461
    17  N    4.700091   4.005511   5.973345   6.552145   3.148413
    18  H    4.672322   3.956377   5.689993   6.316207   3.859713
    19  O    4.078275   2.920422   5.066162   5.911925   4.015721
    20  C    5.432969   4.530629   6.611071   7.301860   4.298178
    21  H    6.261133   5.382031   7.248847   7.949222   5.478414
    22  H    5.212862   4.537551   6.491798   7.053979   3.618040
    23  C    5.118319   4.012571   6.163783   6.978858   4.641258
    24  O    6.212357   5.044598   7.153020   8.020672   5.931145
    25  H    6.474396   5.570689   7.668199   8.353348   5.203730
    26  H    6.998649   5.865101   7.992030   8.834247   6.473971
    27  Cu   2.767156   2.018396   4.013824   4.660422   2.041500
    28  Cl   3.889369   3.425921   4.925526   5.452059   3.367449
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.876965   0.000000
    13  H    2.211324   1.618218   0.000000
    14  H    6.743486   4.208451   5.055240   0.000000
    15  H    4.993366   2.941051   3.065359   2.412239   0.000000
    16  C    6.410546   4.140587   4.975627   1.084468   2.530457
    17  N    4.889648   3.263035   3.259218   2.739103   1.010375
    18  H    5.715915   3.443572   4.506780   1.764601   2.723650
    19  O    5.126503   4.361827   4.568983   4.114483   3.536053
    20  C    6.051795   4.267853   4.604506   2.143686   2.046435
    21  H    7.326199   5.123449   6.016234   1.757029   3.575787
    22  H    5.116546   3.913245   3.491595   3.552093   1.618897
    23  C    6.042626   4.822357   5.094398   3.418075   3.253960
    24  O    7.251634   6.102860   6.387090   4.161870   4.405202
    25  H    6.955003   5.170680   5.371987   2.454336   2.544050
    26  H    7.934155   6.567971   6.855699   4.026568   4.517071
    27  Cu   3.306895   2.570332   2.572104   4.081970   2.632572
    28  Cl   3.454142   4.278327   3.259326   6.080370   4.078293
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.457211   0.000000
    18  H    1.085204   2.665765   0.000000
    19  O    3.161351   2.631916   3.007093   0.000000
    20  C    1.530360   1.469630   2.166897   2.374661   0.000000
    21  H    1.082504   3.405649   1.756462   3.549442   2.176411
    22  H    3.335940   1.015635   3.660030   3.045855   2.075664
    23  C    2.479010   2.382017   2.742714   1.221120   1.515012
    24  O    3.228726   3.567960   3.655007   2.177152   2.448204
    25  H    2.157327   2.123617   3.059537   3.212075   1.086079
    26  H    3.248518   3.787468   3.921344   3.001153   2.506399
    27  Cu   3.481797   2.045762   3.038718   2.015206   2.866629
    28  Cl   5.557682   3.425281   5.364844   3.393071   4.445029
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.199290   0.000000
    23  C    2.725205   2.789023   0.000000
    24  O    3.044462   3.829888   1.301284   0.000000
    25  H    2.530501   2.335722   2.150901   2.626698   0.000000
    26  H    2.933516   3.986194   1.906644   0.961170   2.296173
    27  Cu   4.317800   2.524673   2.751672   4.002697   3.823196
    28  Cl   6.358534   3.073397   4.124249   5.102927   5.040071
                   26         27         28
    26  H    0.000000
    27  Cu   4.637941   0.000000
    28  Cl   5.713830   2.440300   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 7.55D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.798494    1.370875   -0.758315
      2          6           0        2.738501    0.321285   -0.448914
      3          1           0        3.963932    1.394604   -1.829654
      4          1           0        4.753414    1.138222   -0.297286
      5          1           0        3.483766    2.357838   -0.432736
      6          6           0        2.380603    0.193210    1.018108
      7          8           0        1.231939   -0.001423    1.366588
      8          8           0        3.311510    0.239826    1.926758
      9          1           0        4.187831    0.409705    1.574991
     10          7           0        1.484088    0.545989   -1.183878
     11          1           0        3.107327   -0.663928   -0.727554
     12          1           0        1.362977    1.534703   -1.360162
     13          1           0        1.539243    0.099669   -2.086960
     14          1           0       -2.645102    2.814154   -1.263379
     15          1           0       -1.410295    0.933074   -2.132681
     16          6           0       -2.579473    2.268029   -0.328761
     17          7           0       -1.644048    0.268652   -1.408278
     18          1           0       -1.608197    2.453796    0.118210
     19          8           0       -1.656288   -0.372392    1.144347
     20          6           0       -2.769521    0.775963   -0.610933
     21          1           0       -3.339507    2.647801    0.342011
     22          1           0       -1.876091   -0.597489   -1.885215
     23          6           0       -2.724751    0.017020    0.699510
     24          8           0       -3.809754   -0.170539    1.393001
     25          1           0       -3.718733    0.612252   -1.112692
     26          1           0       -4.616475    0.073280    0.930829
     27         29           0       -0.108874   -0.177427   -0.131800
     28         17           0        0.200623   -2.529816   -0.702362
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8070560      0.3267312      0.3071382
 Leave Link  202 at Tue Jul 27 03:51:44 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1578.8180120142 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2190
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.37D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     134
 GePol: Fraction of low-weight points (<1% of avg)   =       6.12%
 GePol: Cavity surface area                          =    296.651 Ang**2
 GePol: Cavity volume                                =    306.036 Ang**3
 Leave Link  301 at Tue Jul 27 03:51:44 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.18D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 03:51:44 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 03:51:44 2021, MaxMem=  4294967296 cpu:         3.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999568    0.022823    0.005308    0.017735 Ang=   3.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04913736413    
 Leave Link  401 at Tue Jul 27 03:51:48 2021, MaxMem=  4294967296 cpu:        46.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14388300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   2186.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.09D-15 for   1576    966.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   2171.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.39D-08 for   1561   1540.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for    330.
 Iteration    2 A*A^-1 deviation from orthogonality  is 4.19D-15 for   1383     52.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    799.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.90D-16 for   2183   2177.
 E= -2747.48439097499    
 DIIS: error= 3.01D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.48439097499     IErMin= 1 ErrMin= 3.01D-02
 ErrMax= 3.01D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D+00 BMatP= 1.38D+00
 IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=9.57D-02 MaxDP=1.32D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.59D-02    CP:  1.90D+00
 E= -2745.14087347219     Delta-E=        2.343517502801 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 7.06D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.48439097499     IErMin= 1 ErrMin= 3.01D-02
 ErrMax= 7.06D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.99D+01 BMatP= 1.38D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.936D+00 0.640D-01
 Coeff:      0.936D+00 0.640D-01
 Gap=     0.061 Goal=   None    Shift=    0.000
 Gap=     0.440 Goal=   None    Shift=    0.000
 RMSDP=1.57D-01 MaxDP=2.52D+01 DE= 2.34D+00 OVMax= 6.26D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.12D-02    CP:  8.68D-01  7.89D-02
 E= -2747.54998470998     Delta-E=       -2.409111237793 Rises=F Damp=F
 DIIS: error= 1.06D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.54998470998     IErMin= 3 ErrMin= 1.06D-02
 ErrMax= 1.06D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-01 BMatP= 1.38D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.382D-01 0.921D-01 0.870D+00
 Coeff:      0.382D-01 0.921D-01 0.870D+00
 Gap=     0.318 Goal=   None    Shift=    0.000
 Gap=     0.276 Goal=   None    Shift=    0.000
 RMSDP=8.58D-03 MaxDP=1.41D+00 DE=-2.41D+00 OVMax= 3.69D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.67D-03    CP:  9.53D-01  9.88D-02  6.45D-01
 E= -2747.58127426802     Delta-E=       -0.031289558033 Rises=F Damp=F
 DIIS: error= 1.29D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58127426802     IErMin= 4 ErrMin= 1.29D-03
 ErrMax= 1.29D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.09D-03 BMatP= 3.02D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-02 0.669D-02 0.102D+00 0.895D+00
 Coeff:     -0.347D-02 0.669D-02 0.102D+00 0.895D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.61D-03 MaxDP=2.88D-01 DE=-3.13D-02 OVMax= 1.94D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.11D-03    CP:  9.67D-01  9.50D-02  6.16D-01  1.01D+00
 E= -2747.58232306896     Delta-E=       -0.001048800942 Rises=F Damp=F
 DIIS: error= 5.09D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58232306896     IErMin= 5 ErrMin= 5.09D-04
 ErrMax= 5.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D-03 BMatP= 5.09D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.218D-02-0.154D-02 0.273D-01 0.315D+00 0.662D+00
 Coeff:     -0.218D-02-0.154D-02 0.273D-01 0.315D+00 0.662D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.15D-04 MaxDP=6.30D-02 DE=-1.05D-03 OVMax= 3.68D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.33D-04    CP:  9.69D-01  9.25D-02  6.11D-01  1.00D+00  9.06D-01
 E= -2747.58267780546     Delta-E=       -0.000354736502 Rises=F Damp=F
 DIIS: error= 3.33D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58267780546     IErMin= 6 ErrMin= 3.33D-04
 ErrMax= 3.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.67D-04 BMatP= 1.62D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.898D-03-0.980D-03 0.169D-01 0.109D-01 0.175D+00 0.799D+00
 Coeff:     -0.898D-03-0.980D-03 0.169D-01 0.109D-01 0.175D+00 0.799D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.41D-04 MaxDP=8.38D-02 DE=-3.55D-04 OVMax= 2.49D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  9.64D-01  9.19D-02  6.27D-01  9.92D-01  8.63D-01
                    CP:  1.10D+00
 E= -2747.58273014882     Delta-E=       -0.000052343364 Rises=F Damp=F
 DIIS: error= 9.69D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58273014882     IErMin= 7 ErrMin= 9.69D-05
 ErrMax= 9.69D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.25D-05 BMatP= 2.67D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-03-0.224D-03 0.535D-02-0.500D-01-0.480D-01 0.326D+00
 Coeff-Com:  0.767D+00
 Coeff:     -0.131D-03-0.224D-03 0.535D-02-0.500D-01-0.480D-01 0.326D+00
 Coeff:      0.767D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=2.53D-02 DE=-5.23D-05 OVMax= 1.84D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.35D-05    CP:  9.63D-01  9.16D-02  6.32D-01  9.87D-01  8.52D-01
                    CP:  1.19D+00  1.34D+00
 E= -2747.58274472236     Delta-E=       -0.000014573539 Rises=F Damp=F
 DIIS: error= 5.65D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58274472236     IErMin= 8 ErrMin= 5.65D-05
 ErrMax= 5.65D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-06 BMatP= 4.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-04 0.290D-04-0.165D-02-0.902D-02-0.385D-01-0.729D-01
 Coeff-Com:  0.239D+00 0.883D+00
 Coeff:      0.762D-04 0.290D-04-0.165D-02-0.902D-02-0.385D-01-0.729D-01
 Coeff:      0.239D+00 0.883D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.55D-05 MaxDP=9.79D-03 DE=-1.46D-05 OVMax= 1.20D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.10D-05    CP:  9.62D-01  9.14D-02  6.32D-01  9.88D-01  8.49D-01
                    CP:  1.22D+00  1.47D+00  1.07D+00
 E= -2747.58274902592     Delta-E=       -0.000004303552 Rises=F Damp=F
 DIIS: error= 3.60D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58274902592     IErMin= 9 ErrMin= 3.60D-05
 ErrMax= 3.60D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.10D-06 BMatP= 6.16D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-04 0.550D-04-0.710D-03 0.214D-02-0.931D-02-0.726D-01
 Coeff-Com: -0.136D-01 0.342D+00 0.752D+00
 Coeff:      0.528D-04 0.550D-04-0.710D-03 0.214D-02-0.931D-02-0.726D-01
 Coeff:     -0.136D-01 0.342D+00 0.752D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.93D-05 MaxDP=4.40D-03 DE=-4.30D-06 OVMax= 9.19D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  9.62D-01  9.12D-02  6.32D-01  9.87D-01  8.46D-01
                    CP:  1.21D+00  1.50D+00  1.12D+00  1.34D+00
 E= -2747.58275079797     Delta-E=       -0.000001772050 Rises=F Damp=F
 DIIS: error= 3.35D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58275079797     IErMin=10 ErrMin= 3.35D-05
 ErrMax= 3.35D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.35D-07 BMatP= 2.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.110D-04-0.112D-06 0.723D-03 0.309D-02 0.107D-01 0.748D-02
 Coeff-Com: -0.932D-01-0.237D+00 0.162D+00 0.115D+01
 Coeff:     -0.110D-04-0.112D-06 0.723D-03 0.309D-02 0.107D-01 0.748D-02
 Coeff:     -0.932D-01-0.237D+00 0.162D+00 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.38D-05 MaxDP=3.30D-03 DE=-1.77D-06 OVMax= 1.39D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  8.97D-06    CP:  9.62D-01  9.12D-02  6.33D-01  9.86D-01  8.44D-01
                    CP:  1.21D+00  1.51D+00  1.22D+00  1.85D+00  1.74D+00
 E= -2747.58275271386     Delta-E=       -0.000001915892 Rises=F Damp=F
 DIIS: error= 2.82D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58275271386     IErMin=11 ErrMin= 2.82D-05
 ErrMax= 2.82D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.56D-07 BMatP= 9.35D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.245D-04-0.220D-04 0.272D-03-0.105D-02 0.444D-02 0.365D-01
 Coeff-Com:  0.122D-01-0.171D+00-0.352D+00-0.490D-01 0.152D+01
 Coeff:     -0.245D-04-0.220D-04 0.272D-03-0.105D-02 0.444D-02 0.365D-01
 Coeff:      0.122D-01-0.171D+00-0.352D+00-0.490D-01 0.152D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.49D-05 MaxDP=3.02D-03 DE=-1.92D-06 OVMax= 1.82D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.57D-06    CP:  9.62D-01  9.12D-02  6.33D-01  9.86D-01  8.43D-01
                    CP:  1.19D+00  1.52D+00  1.27D+00  2.43D+00  2.94D+00
                    CP:  2.22D+00
 E= -2747.58275464058     Delta-E=       -0.000001926720 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58275464058     IErMin=12 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.48D-07 BMatP= 5.56D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-05-0.443D-06-0.109D-02-0.298D-02-0.108D-01-0.665D-03
 Coeff-Com:  0.108D+00 0.223D+00-0.208D+00-0.128D+01 0.243D+00 0.193D+01
 Coeff:      0.200D-05-0.443D-06-0.109D-02-0.298D-02-0.108D-01-0.665D-03
 Coeff:      0.108D+00 0.223D+00-0.208D+00-0.128D+01 0.243D+00 0.193D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.80D-05 MaxDP=5.09D-03 DE=-1.93D-06 OVMax= 3.07D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.70D-05    CP:  9.62D-01  9.12D-02  6.32D-01  9.86D-01  8.45D-01
                    CP:  1.18D+00  1.52D+00  1.33D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.76D+00
 E= -2747.58275663801     Delta-E=       -0.000001997432 Rises=F Damp=F
 DIIS: error= 9.03D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58275663801     IErMin=13 ErrMin= 9.03D-06
 ErrMax= 9.03D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.52D-08 BMatP= 3.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04 0.117D-04-0.533D-03-0.573D-03-0.504D-02-0.135D-01
 Coeff-Com:  0.255D-01 0.132D+00 0.884D-01-0.363D+00-0.602D+00 0.599D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.111D-04 0.117D-04-0.533D-03-0.573D-03-0.504D-02-0.135D-01
 Coeff:      0.255D-01 0.132D+00 0.884D-01-0.363D+00-0.602D+00 0.599D+00
 Coeff:      0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.09D-05 MaxDP=2.83D-03 DE=-2.00D-06 OVMax= 1.70D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.89D-06    CP:  9.62D-01  9.12D-02  6.32D-01  9.86D-01  8.46D-01
                    CP:  1.18D+00  1.54D+00  1.37D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.65D+00
 E= -2747.58275707520     Delta-E=       -0.000000437193 Rises=F Damp=F
 DIIS: error= 2.21D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58275707520     IErMin=14 ErrMin= 2.21D-06
 ErrMax= 2.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.84D-08 BMatP= 9.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.484D-05 0.156D-05 0.563D-04 0.552D-03 0.100D-02-0.385D-02
 Coeff-Com: -0.182D-01-0.150D-01 0.699D-01 0.191D+00-0.212D+00-0.278D+00
 Coeff-Com:  0.303D+00 0.962D+00
 Coeff:      0.484D-05 0.156D-05 0.563D-04 0.552D-03 0.100D-02-0.385D-02
 Coeff:     -0.182D-01-0.150D-01 0.699D-01 0.191D+00-0.212D+00-0.278D+00
 Coeff:      0.303D+00 0.962D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.85D-06 MaxDP=7.83D-04 DE=-4.37D-07 OVMax= 4.65D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  9.62D-01  9.11D-02  6.32D-01  9.86D-01  8.47D-01
                    CP:  1.18D+00  1.56D+00  1.40D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.80D+00  1.39D+00
 E= -2747.58275711413     Delta-E=       -0.000000038922 Rises=F Damp=F
 DIIS: error= 9.41D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58275711413     IErMin=15 ErrMin= 9.41D-07
 ErrMax= 9.41D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.78D-09 BMatP= 1.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-06-0.916D-06 0.202D-03 0.322D-03 0.172D-02 0.195D-02
 Coeff-Com: -0.152D-01-0.437D-01 0.788D-02 0.187D+00 0.625D-01-0.289D+00
 Coeff-Com: -0.160D+00 0.451D+00 0.796D+00
 Coeff:     -0.140D-06-0.916D-06 0.202D-03 0.322D-03 0.172D-02 0.195D-02
 Coeff:     -0.152D-01-0.437D-01 0.788D-02 0.187D+00 0.625D-01-0.289D+00
 Coeff:     -0.160D+00 0.451D+00 0.796D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=3.47D-04 DE=-3.89D-08 OVMax= 1.42D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.47D-07    CP:  9.62D-01  9.11D-02  6.32D-01  9.87D-01  8.48D-01
                    CP:  1.18D+00  1.57D+00  1.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.85D+00  1.53D+00  1.54D+00
 E= -2747.58275711959     Delta-E=       -0.000000005469 Rises=F Damp=F
 DIIS: error= 4.56D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58275711959     IErMin=16 ErrMin= 4.56D-07
 ErrMax= 4.56D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-09 BMatP= 6.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.948D-06-0.483D-06 0.586D-04-0.115D-04 0.290D-03 0.110D-02
 Coeff-Com: -0.103D-02-0.944D-02-0.948D-02 0.194D-01 0.537D-01-0.336D-01
 Coeff-Com: -0.977D-01-0.400D-01 0.229D+00 0.888D+00
 Coeff:     -0.948D-06-0.483D-06 0.586D-04-0.115D-04 0.290D-03 0.110D-02
 Coeff:     -0.103D-02-0.944D-02-0.948D-02 0.194D-01 0.537D-01-0.336D-01
 Coeff:     -0.977D-01-0.400D-01 0.229D+00 0.888D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.57D-07 MaxDP=9.10D-05 DE=-5.47D-09 OVMax= 2.92D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  9.62D-01  9.11D-02  6.32D-01  9.87D-01  8.48D-01
                    CP:  1.18D+00  1.57D+00  1.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00  1.56D+00  1.72D+00
                    CP:  1.17D+00
 E= -2747.58275712050     Delta-E=       -0.000000000902 Rises=F Damp=F
 DIIS: error= 3.53D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58275712050     IErMin=17 ErrMin= 3.53D-07
 ErrMax= 3.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-10 BMatP= 1.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.477D-06-0.173D-06-0.331D-04-0.768D-04-0.318D-03-0.101D-03
 Coeff-Com:  0.357D-02 0.783D-02-0.524D-02-0.409D-01 0.218D-02 0.624D-01
 Coeff-Com:  0.845D-02-0.135D+00-0.129D+00 0.327D+00 0.899D+00
 Coeff:     -0.477D-06-0.173D-06-0.331D-04-0.768D-04-0.318D-03-0.101D-03
 Coeff:      0.357D-02 0.783D-02-0.524D-02-0.409D-01 0.218D-02 0.624D-01
 Coeff:      0.845D-02-0.135D+00-0.129D+00 0.327D+00 0.899D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.39D-07 MaxDP=3.16D-05 DE=-9.02D-10 OVMax= 9.03D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.59D-07    CP:  9.62D-01  9.11D-02  6.32D-01  9.87D-01  8.48D-01
                    CP:  1.18D+00  1.57D+00  1.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00  1.57D+00  1.79D+00
                    CP:  1.25D+00  1.39D+00
 E= -2747.58275712079     Delta-E=       -0.000000000296 Rises=F Damp=F
 DIIS: error= 3.21D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58275712079     IErMin=18 ErrMin= 3.21D-07
 ErrMax= 3.21D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-10 BMatP= 3.73D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-06 0.209D-06-0.282D-04-0.733D-05-0.159D-03-0.384D-03
 Coeff-Com:  0.114D-02 0.488D-02 0.201D-02-0.149D-01-0.174D-01 0.235D-01
 Coeff-Com:  0.341D-01-0.125D-01-0.968D-01-0.233D+00 0.140D+00 0.117D+01
 Coeff:      0.176D-06 0.209D-06-0.282D-04-0.733D-05-0.159D-03-0.384D-03
 Coeff:      0.114D-02 0.488D-02 0.201D-02-0.149D-01-0.174D-01 0.235D-01
 Coeff:      0.341D-01-0.125D-01-0.968D-01-0.233D+00 0.140D+00 0.117D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.67D-07 MaxDP=3.40D-05 DE=-2.96D-10 OVMax= 9.58D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.00D-07    CP:  9.62D-01  9.11D-02  6.32D-01  9.87D-01  8.48D-01
                    CP:  1.18D+00  1.57D+00  1.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.86D+00  1.58D+00  1.81D+00
                    CP:  1.25D+00  1.70D+00  1.93D+00
 E= -2747.58275712106     Delta-E=       -0.000000000269 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58275712106     IErMin=19 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.102D-06-0.344D-07 0.128D-04 0.193D-04 0.105D-03 0.704D-04
 Coeff-Com: -0.110D-02-0.279D-02 0.832D-03 0.130D-01 0.245D-02-0.199D-01
 Coeff-Com: -0.754D-02 0.375D-01 0.504D-01-0.520D-01-0.275D+00-0.133D+00
 Coeff-Com:  0.139D+01
 Coeff:      0.102D-06-0.344D-07 0.128D-04 0.193D-04 0.105D-03 0.704D-04
 Coeff:     -0.110D-02-0.279D-02 0.832D-03 0.130D-01 0.245D-02-0.199D-01
 Coeff:     -0.754D-02 0.375D-01 0.504D-01-0.520D-01-0.275D+00-0.133D+00
 Coeff:      0.139D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.29D-07 MaxDP=2.02D-05 DE=-2.69D-10 OVMax= 9.36D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  9.88D-08    CP:  9.62D-01  9.11D-02  6.32D-01  9.87D-01  8.48D-01
                    CP:  1.18D+00  1.57D+00  1.41D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.87D+00  1.58D+00  1.80D+00
                    CP:  1.28D+00  1.95D+00  2.48D+00  1.88D+00
 E= -2747.58275712128     Delta-E=       -0.000000000219 Rises=F Damp=F
 DIIS: error= 2.31D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58275712128     IErMin=20 ErrMin= 2.31D-07
 ErrMax= 2.31D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D-11 BMatP= 5.87D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.548D-07-0.922D-07 0.130D-04 0.192D-05 0.656D-04 0.158D-03
 Coeff-Com: -0.447D-03-0.211D-02-0.925D-03 0.622D-02 0.766D-02-0.993D-02
 Coeff-Com: -0.145D-01 0.311D-02 0.425D-01 0.114D+00-0.640D-01-0.540D+00
 Coeff-Com: -0.444D-01 0.150D+01
 Coeff:     -0.548D-07-0.922D-07 0.130D-04 0.192D-05 0.656D-04 0.158D-03
 Coeff:     -0.447D-03-0.211D-02-0.925D-03 0.622D-02 0.766D-02-0.993D-02
 Coeff:     -0.145D-01 0.311D-02 0.425D-01 0.114D+00-0.640D-01-0.540D+00
 Coeff:     -0.444D-01 0.150D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=2.37D-05 DE=-2.19D-10 OVMax= 1.09D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58275712120     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 1.86D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58275712128     IErMin=20 ErrMin= 1.86D-07
 ErrMax= 1.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-11 BMatP= 3.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-06-0.745D-05-0.147D-04-0.701D-04-0.256D-04 0.806D-03
 Coeff-Com:  0.184D-02-0.789D-03-0.878D-02-0.111D-02 0.137D-01 0.420D-02
 Coeff-Com: -0.292D-01-0.334D-01 0.621D-01 0.196D+00 0.192D-01-0.107D+01
 Coeff-Com:  0.242D+00 0.160D+01
 Coeff:     -0.103D-06-0.745D-05-0.147D-04-0.701D-04-0.256D-04 0.806D-03
 Coeff:      0.184D-02-0.789D-03-0.878D-02-0.111D-02 0.137D-01 0.420D-02
 Coeff:     -0.292D-01-0.334D-01 0.621D-01 0.196D+00 0.192D-01-0.107D+01
 Coeff:      0.242D+00 0.160D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=2.99D-05 DE= 8.55D-11 OVMax= 1.38D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  1.00D+00
 E= -2747.58275712143     Delta-E=       -0.000000000231 Rises=F Damp=F
 DIIS: error= 1.28D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58275712143     IErMin=20 ErrMin= 1.28D-07
 ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-11 BMatP= 2.58D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04-0.433D-05-0.588D-04-0.103D-03 0.518D-03 0.193D-02
 Coeff-Com:  0.251D-03-0.659D-02-0.547D-02 0.106D-01 0.113D-01-0.985D-02
 Coeff-Com: -0.396D-01-0.667D-01 0.964D-01 0.428D+00-0.290D+00-0.108D+01
 Coeff-Com:  0.443D+00 0.150D+01
 Coeff:     -0.119D-04-0.433D-05-0.588D-04-0.103D-03 0.518D-03 0.193D-02
 Coeff:      0.251D-03-0.659D-02-0.547D-02 0.106D-01 0.113D-01-0.985D-02
 Coeff:     -0.396D-01-0.667D-01 0.964D-01 0.428D+00-0.290D+00-0.108D+01
 Coeff:      0.443D+00 0.150D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.90D-07 MaxDP=3.16D-05 DE=-2.31D-10 OVMax= 1.46D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.60D-08    CP:  1.00D+00  2.03D+00
 E= -2747.58275712149     Delta-E=       -0.000000000066 Rises=F Damp=F
 DIIS: error= 6.83D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58275712149     IErMin=20 ErrMin= 6.83D-08
 ErrMax= 6.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.50D-12 BMatP= 1.43D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.664D-05 0.209D-04-0.133D-04-0.292D-03-0.454D-03 0.489D-03
 Coeff-Com:  0.300D-02-0.105D-02-0.472D-02 0.126D-02 0.147D-01 0.781D-02
 Coeff-Com: -0.645D-01-0.961D-01 0.149D+00 0.588D+00-0.499D+00-0.944D+00
 Coeff-Com:  0.458D+00 0.139D+01
 Coeff:      0.664D-05 0.209D-04-0.133D-04-0.292D-03-0.454D-03 0.489D-03
 Coeff:      0.300D-02-0.105D-02-0.472D-02 0.126D-02 0.147D-01 0.781D-02
 Coeff:     -0.645D-01-0.961D-01 0.149D+00 0.588D+00-0.499D+00-0.944D+00
 Coeff:      0.458D+00 0.139D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.22D-07 MaxDP=2.60D-05 DE=-6.64D-11 OVMax= 1.21D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.56D-08    CP:  1.00D+00  2.82D+00  1.65D+00
 E= -2747.58275712149     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 1.88D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58275712149     IErMin=20 ErrMin= 1.88D-08
 ErrMax= 1.88D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.72D-13 BMatP= 5.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.527D-06-0.135D-04-0.462D-04-0.786D-04 0.102D-03 0.475D-03
 Coeff-Com: -0.461D-04-0.925D-03-0.348D-04 0.292D-02 0.378D-02-0.882D-02
 Coeff-Com: -0.291D-01-0.968D-02 0.178D+00 0.454D-01-0.326D+00-0.174D+00
 Coeff-Com:  0.391D+00 0.927D+00
 Coeff:      0.527D-06-0.135D-04-0.462D-04-0.786D-04 0.102D-03 0.475D-03
 Coeff:     -0.461D-04-0.925D-03-0.348D-04 0.292D-02 0.378D-02-0.882D-02
 Coeff:     -0.291D-01-0.968D-02 0.178D+00 0.454D-01-0.326D+00-0.174D+00
 Coeff:      0.391D+00 0.927D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.08D-08 MaxDP=6.88D-06 DE= 7.28D-12 OVMax= 3.19D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.71D-08    CP:  1.00D+00  3.00D+00  1.53D+00  1.29D+00
 E= -2747.58275712150     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 1.55D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58275712150     IErMin=20 ErrMin= 1.55D-08
 ErrMax= 1.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.41D-13 BMatP= 9.72D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.368D-05 0.192D-04 0.383D-04-0.217D-04-0.291D-03 0.596D-04
 Coeff-Com:  0.494D-03-0.351D-04-0.170D-02-0.947D-03 0.777D-02 0.114D-01
 Coeff-Com: -0.211D-01-0.734D-01 0.846D-01 0.120D+00-0.104D+00-0.200D+00
 Coeff-Com:  0.156D+00 0.102D+01
 Coeff:     -0.368D-05 0.192D-04 0.383D-04-0.217D-04-0.291D-03 0.596D-04
 Coeff:      0.494D-03-0.351D-04-0.170D-02-0.947D-03 0.777D-02 0.114D-01
 Coeff:     -0.211D-01-0.734D-01 0.846D-01 0.120D+00-0.104D+00-0.200D+00
 Coeff:      0.156D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.25D-08 MaxDP=2.56D-06 DE=-1.46D-11 OVMax= 9.01D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.89D-08    CP:  1.00D+00  3.00D+00  1.57D+00  1.29D+00  1.60D+00
 E= -2747.58275712149     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.31D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58275712150     IErMin=20 ErrMin= 1.31D-08
 ErrMax= 1.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.25D-13 BMatP= 2.41D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.176D-04 0.408D-04-0.220D-04-0.182D-03 0.344D-04 0.300D-03
 Coeff-Com: -0.734D-04-0.103D-02-0.776D-03 0.451D-02 0.812D-02-0.621D-02
 Coeff-Com: -0.544D-01 0.218D-01 0.939D-01-0.475D-02-0.128D+00-0.117D+00
 Coeff-Com:  0.276D+00 0.908D+00
 Coeff:      0.176D-04 0.408D-04-0.220D-04-0.182D-03 0.344D-04 0.300D-03
 Coeff:     -0.734D-04-0.103D-02-0.776D-03 0.451D-02 0.812D-02-0.621D-02
 Coeff:     -0.544D-01 0.218D-01 0.939D-01-0.475D-02-0.128D+00-0.117D+00
 Coeff:      0.276D+00 0.908D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.45D-09 MaxDP=1.29D-06 DE= 1.09D-11 OVMax= 3.33D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.78D-09    CP:  1.00D+00  3.00D+00  1.56D+00  1.31D+00  1.82D+00
                    CP:  1.40D+00
 E= -2747.58275712150     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58275712150     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.46D-14 BMatP= 1.25D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.400D-05-0.141D-04 0.474D-04-0.641D-05-0.925D-04-0.219D-04
 Coeff-Com:  0.578D-03 0.257D-03-0.307D-02-0.480D-02 0.112D-01 0.306D-01
 Coeff-Com: -0.431D-01-0.530D-01 0.551D-01 0.102D+00-0.935D-01-0.577D+00
 Coeff-Com:  0.123D-01 0.156D+01
 Coeff:      0.400D-05-0.141D-04 0.474D-04-0.641D-05-0.925D-04-0.219D-04
 Coeff:      0.578D-03 0.257D-03-0.307D-02-0.480D-02 0.112D-01 0.306D-01
 Coeff:     -0.431D-01-0.530D-01 0.551D-01 0.102D+00-0.935D-01-0.577D+00
 Coeff:      0.123D-01 0.156D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.74D-09 MaxDP=1.10D-06 DE=-7.28D-12 OVMax= 4.11D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.86D-09    CP:  1.00D+00  3.00D+00  1.53D+00  1.37D+00  2.03D+00
                    CP:  1.69D+00  2.15D+00
 E= -2747.58275712151     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 8.97D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58275712151     IErMin=20 ErrMin= 8.97D-09
 ErrMax= 8.97D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.05D-14 BMatP= 8.46D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.57D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.64D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.91D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-7.01D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-7.02D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.404D-03 0.335D-04-0.348D-02-0.426D-02 0.100D-01 0.330D-01
 Coeff-Com: -0.274D-01-0.601D-01 0.128D-01 0.914D-01 0.785D-01-0.190D+00
 Coeff-Com: -0.735D+00-0.256D+00 0.205D+01
 Coeff:      0.404D-03 0.335D-04-0.348D-02-0.426D-02 0.100D-01 0.330D-01
 Coeff:     -0.274D-01-0.601D-01 0.128D-01 0.914D-01 0.785D-01-0.190D+00
 Coeff:     -0.735D+00-0.256D+00 0.205D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=1.15D-06 DE=-1.00D-11 OVMax= 6.29D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.67D-09    CP:  1.00D+00  3.00D+00  1.51D+00  1.49D+00  2.22D+00
                    CP:  1.84D+00  3.00D+00  3.00D+00
 E= -2747.58275712147     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 4.41D-09 at cycle  29 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -2747.58275712151     IErMin=16 ErrMin= 4.41D-09
 ErrMax= 4.41D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-14 BMatP= 5.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.48D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.611D-04 0.912D-03 0.109D-02-0.572D-02-0.965D-02 0.261D-01
 Coeff-Com:  0.157D-01-0.401D-01-0.356D-01 0.927D-01 0.296D+00-0.264D+00
 Coeff-Com: -0.108D+01 0.765D+00 0.124D+01
 Coeff:      0.611D-04 0.912D-03 0.109D-02-0.572D-02-0.965D-02 0.261D-01
 Coeff:      0.157D-01-0.401D-01-0.356D-01 0.927D-01 0.296D+00-0.264D+00
 Coeff:     -0.108D+01 0.765D+00 0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.08D-08 MaxDP=1.43D-06 DE= 3.37D-11 OVMax= 4.59D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.14D-09    CP:  1.00D+00  3.00D+00  1.51D+00  1.62D+00  2.29D+00
                    CP:  1.80D+00  3.00D+00  3.00D+00  2.14D+00
 E= -2747.58275712147     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.54D-09 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin=14 EnMin= -2747.58275712151     IErMin=16 ErrMin= 1.54D-09
 ErrMax= 1.54D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.72D-15 BMatP= 1.90D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.84D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.676D-03 0.957D-03-0.278D-02-0.889D-02 0.102D-01 0.170D-01
 Coeff-Com: -0.102D-01-0.285D-01-0.192D-02 0.109D+00 0.121D+00-0.244D+00
 Coeff-Com: -0.279D+00 0.381D+00 0.936D+00
 Coeff:      0.676D-03 0.957D-03-0.278D-02-0.889D-02 0.102D-01 0.170D-01
 Coeff:     -0.102D-01-0.285D-01-0.192D-02 0.109D+00 0.121D+00-0.244D+00
 Coeff:     -0.279D+00 0.381D+00 0.936D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.39D-09 MaxDP=4.97D-07 DE= 5.46D-12 OVMax= 1.29D-07

 Error on total polarization charges =  0.01489
 SCF Done:  E(UBHandHLYP) =  -2747.58275712     A.U. after   30 cycles
            NFock= 30  Conv=0.34D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739161769723D+03 PE=-9.664685535178D+03 EE= 2.599122996320D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 03:56:15 2021, MaxMem=  4294967296 cpu:      4256.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19684644D+03


 **** Warning!!: The largest beta MO coefficient is  0.19191970D+03

 Leave Link  801 at Tue Jul 27 03:56:15 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 03:56:16 2021, MaxMem=  4294967296 cpu:         7.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 03:56:16 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 04:00:41 2021, MaxMem=  4294967296 cpu:      4229.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.94D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D+01 6.29D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-01 6.17D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-03 4.52D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.09D-05 7.51D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.77D-07 4.12D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.33D-09 3.78D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.37D-11 3.00D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.04D-13 1.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.02D-15 5.33D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.01 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 04:18:13 2021, MaxMem=  4294967296 cpu:     16822.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Tue Jul 27 04:18:22 2021, MaxMem=  4294967296 cpu:       137.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 04:18:22 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 04:21:58 2021, MaxMem=  4294967296 cpu:      3463.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-3.28686452D-01 5.85312072D+00-3.04515977D+00
 Polarizability= 1.80729872D+02-2.79963616D-01 1.44455100D+02
                -4.68893393D-01-3.18133165D+00 1.42836094D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000159075   -0.000072669   -0.000165038
      2        6          -0.000793363   -0.000053100    0.000583721
      3        1          -0.000036116    0.000124602   -0.000011051
      4        1          -0.000077860   -0.000016249   -0.000059975
      5        1          -0.000006174    0.000135494   -0.000116421
      6        6          -0.003894758    0.001020197    0.002136333
      7        8           0.006273317   -0.001074379   -0.002543193
      8        8           0.000110650    0.000322147   -0.000062843
      9        1          -0.000015061    0.000274591   -0.000126836
     10        7           0.000321337    0.000351540    0.000594372
     11        1          -0.000189872   -0.000032016   -0.000014458
     12        1           0.000104036   -0.000066392    0.000144566
     13        1          -0.000504567   -0.000916211   -0.000244781
     14        1           0.000214968   -0.000169594    0.000256676
     15        1           0.000223968   -0.000199448   -0.000081006
     16        6          -0.000940291   -0.000417678   -0.000569006
     17        7          -0.001419780   -0.001624826    0.001398784
     18        1           0.000029839    0.000023546    0.000311792
     19        8           0.001494768   -0.000188332   -0.000234527
     20        6           0.000220958   -0.000224528   -0.001772329
     21        1           0.001276087   -0.001171358   -0.000913344
     22        1           0.002943070    0.001520504    0.002334447
     23        6           0.001449381   -0.000347357    0.001848690
     24        8          -0.001462277    0.000563503   -0.000814120
     25        1          -0.000434136    0.000257447   -0.000677653
     26        1          -0.000337651    0.000669141    0.001479763
     27       29          -0.004385809    0.001283098   -0.002308146
     28       17          -0.000323740    0.000028326   -0.000374417
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006273317 RMS     0.001307903
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 04:21:58 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003835365 RMS     0.000817685
 Search for a local minimum.
 Step number  26 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .81769D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.55D-03 DEPred=-1.52D-03 R=-1.02D+00
 Trust test=-1.02D+00 RLast= 1.15D+00 DXMaxT set to 1.50D+00
 ITU= -1  1  1  1  1  1  0 -1  1  1  0  0  0  0  1  0  0  0  0  0
 ITU=  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.73196.
 Iteration  1 RMS(Cart)=  0.16172564 RMS(Int)=  0.01050175
 Iteration  2 RMS(Cart)=  0.01568307 RMS(Int)=  0.00075099
 Iteration  3 RMS(Cart)=  0.00010953 RMS(Int)=  0.00074244
 Iteration  4 RMS(Cart)=  0.00000043 RMS(Int)=  0.00074244
 ITry= 1 IFail=0 DXMaxC= 7.66D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87894  -0.00029  -0.00049   0.00000  -0.00049   2.87845
    R2        2.04902  -0.00005  -0.00010   0.00000  -0.00010   2.04893
    R3        2.05150   0.00002   0.00055   0.00000   0.00055   2.05206
    R4        2.05203  -0.00010  -0.00025   0.00000  -0.00025   2.05178
    R5        2.86382   0.00028   0.00338   0.00000   0.00391   2.86773
    R6        2.78003   0.00020   0.00469   0.00000   0.00468   2.78471
    R7        2.05652   0.00014   0.00000   0.00000   0.00000   2.05652
    R8        2.29798   0.00384   0.00615   0.00000   0.00766   2.30564
    R9        2.45984   0.00057  -0.00100   0.00000  -0.00100   2.45884
   R10        5.22917   0.00127  -0.02349   0.00000  -0.02392   5.20524
   R11        5.51880  -0.00023  -0.08875   0.00000  -0.09077   5.42802
   R12        3.81422  -0.00028  -0.01722   0.00000  -0.01658   3.79763
   R13        1.81309   0.00005   0.00004   0.00000   0.00004   1.81313
   R14        1.91161   0.00017   0.00028   0.00000   0.00028   1.91190
   R15        1.90647   0.00065   0.00062   0.00000   0.00091   1.90738
   R16        3.85788   0.00064  -0.01275   0.00000  -0.01303   3.84484
   R17        4.86057   0.00025  -0.02217   0.00000  -0.02230   4.83827
   R18        2.04935   0.00021   0.00007   0.00000   0.00007   2.04941
   R19        1.90933  -0.00009  -0.00113   0.00000  -0.00113   1.90820
   R20        2.05074   0.00011   0.00044   0.00000   0.00044   2.05118
   R21        2.89196  -0.00101  -0.00306   0.00000  -0.00306   2.88890
   R22        2.04564   0.00119   0.00233   0.00000   0.00233   2.04796
   R23        2.77720   0.00030   0.00024   0.00000  -0.00009   2.77711
   R24        1.91927  -0.00197  -0.00639   0.00000  -0.00748   1.91180
   R25        2.30758   0.00044  -0.00188   0.00000  -0.00204   2.30555
   R26        3.80819   0.00071  -0.01849   0.00000  -0.01652   3.79167
   R27        2.86296   0.00022  -0.00352   0.00000  -0.00381   2.85915
   R28        2.05239  -0.00019   0.00077   0.00000   0.00077   2.05316
   R29        4.77094   0.00041  -0.05210   0.00000  -0.05132   4.71962
   R30        2.45907  -0.00206   0.00022   0.00000   0.00022   2.45929
   R31        1.81635  -0.00054  -0.00129   0.00000  -0.00129   1.81505
   R32        4.61150   0.00048   0.03643   0.00000   0.03643   4.64793
    A1        1.89853   0.00009   0.00062   0.00000   0.00062   1.89915
    A2        1.95857  -0.00009  -0.00307   0.00000  -0.00307   1.95550
    A3        1.94296   0.00000   0.00250   0.00000   0.00250   1.94546
    A4        1.86511  -0.00007  -0.00234   0.00000  -0.00234   1.86277
    A5        1.89713   0.00005   0.00087   0.00000   0.00087   1.89800
    A6        1.89906   0.00003   0.00131   0.00000   0.00131   1.90037
    A7        2.00329   0.00003  -0.00501   0.00000  -0.00513   1.99816
    A8        1.96772   0.00046   0.00328   0.00000   0.00313   1.97086
    A9        1.91336  -0.00019  -0.00229   0.00000  -0.00229   1.91107
   A10        1.87042  -0.00037   0.00200   0.00000   0.00210   1.87252
   A11        1.82491   0.00011   0.00279   0.00000   0.00289   1.82780
   A12        1.87481  -0.00006  -0.00058   0.00000  -0.00046   1.87434
   A13        2.11065   0.00030   0.00219   0.00000   0.00281   2.11346
   A14        2.09881   0.00020   0.00148   0.00000   0.00143   2.10023
   A15        1.39135   0.00020  -0.00114   0.00000  -0.00133   1.39001
   A16        2.07284  -0.00051  -0.00326   0.00000  -0.00379   2.06905
   A17        2.78837  -0.00040   0.00147   0.00000   0.00181   2.79019
   A18        2.77264  -0.00070   0.00458   0.00000   0.00415   2.77679
   A19        1.98625   0.00048   0.00095   0.00000   0.00095   1.98720
   A20        1.91605   0.00009   0.00434   0.00000   0.00404   1.92009
   A21        1.91030   0.00036  -0.00004   0.00000   0.00019   1.91049
   A22        1.93238   0.00056  -0.00781   0.00000  -0.00807   1.92431
   A23        1.85766  -0.00017   0.00091   0.00000   0.00106   1.85872
   A24        1.92062  -0.00033   0.01042   0.00000   0.01070   1.93132
   A25        1.89961  -0.00026   0.00305   0.00000   0.00306   1.90267
   A26        1.90135   0.00041   0.00188   0.00000   0.00188   1.90323
   A27        1.89111   0.00020  -0.00608   0.00000  -0.00608   1.88503
   A28        1.93263   0.00089   0.00222   0.00000   0.00223   1.93485
   A29        1.88928   0.00077   0.00563   0.00000   0.00563   1.89491
   A30        1.94885  -0.00199  -0.00673   0.00000  -0.00673   1.94212
   A31        1.91682   0.00089   0.00392   0.00000   0.00315   1.91998
   A32        1.85145  -0.00002   0.00536   0.00000   0.00626   1.85770
   A33        1.95433  -0.00102  -0.01745   0.00000  -0.01935   1.93497
   A34        1.99362  -0.00025   0.01889   0.00000   0.02077   2.01438
   A35        1.91930   0.00035   0.01586   0.00000   0.01515   1.93445
   A36        1.90208   0.00033   0.00979   0.00000   0.00954   1.91162
   A37        1.91844  -0.00094  -0.00693   0.00000  -0.00663   1.91181
   A38        1.84807  -0.00004   0.01814   0.00000   0.01970   1.86777
   A39        1.94618   0.00048  -0.01343   0.00000  -0.01359   1.93259
   A40        1.92829  -0.00013  -0.02289   0.00000  -0.02337   1.90492
   A41        0.89187   0.00324   0.03112   0.00000   0.03268   0.92455
   A42        2.09521   0.00262   0.01863   0.00000   0.02053   2.11574
   A43        2.08226  -0.00110  -0.00732   0.00000  -0.00816   2.07410
   A44        2.10428  -0.00147  -0.01067   0.00000  -0.01171   2.09257
   A45        1.98996  -0.00156  -0.00053   0.00000  -0.00053   1.98943
   A46        1.00594  -0.00034   0.00782   0.00000   0.00807   1.01401
   A47        1.29219  -0.00007   0.00719   0.00000   0.00755   1.29974
   A48        2.02708   0.00059  -0.01885   0.00000  -0.01970   2.00738
   A49        2.79528  -0.00042  -0.03901   0.00000  -0.03596   2.75932
   A50        1.68321  -0.00043  -0.01611   0.00000  -0.01538   1.66783
   A51        1.40335   0.00047   0.01263   0.00000   0.01346   1.41680
   A52        1.70041   0.00073   0.01192   0.00000   0.01289   1.71330
   A53        3.04239  -0.00047  -0.02437   0.00000  -0.02137   3.02102
   A54        1.74506  -0.00042  -0.00661   0.00000  -0.00585   1.73920
   A55        2.85705   0.00008   0.01044   0.00000   0.01013   2.86718
   A56        1.82062  -0.00002  -0.02885   0.00000  -0.02712   1.79350
   A57        1.69324  -0.00016  -0.02663   0.00000  -0.02624   1.66699
   A58        1.50928  -0.00033  -0.03774   0.00000  -0.03579   1.47348
   A59        1.41502  -0.00008  -0.03052   0.00000  -0.03032   1.38470
   A60        1.45677  -0.00018   0.04839   0.00000   0.04726   1.50402
   A61        1.72358   0.00012   0.01080   0.00000   0.01086   1.73443
   A62        1.33461   0.00021  -0.03643   0.00000  -0.03505   1.29956
   A63        2.88508  -0.00090   0.00272   0.00000   0.00449   2.88957
   A64        3.31928   0.00052  -0.01166   0.00000  -0.01215   3.30712
   A65        3.65077  -0.00136  -0.08731   0.00000  -0.08743   3.56334
   A66        3.10954  -0.00008   0.02602   0.00000   0.02585   3.13539
    D1       -3.12157   0.00000   0.00516   0.00000   0.00520  -3.11636
    D2       -0.97318  -0.00010   0.00657   0.00000   0.00652  -0.96666
    D3        1.11441  -0.00002   0.00639   0.00000   0.00639   1.12080
    D4        1.10172   0.00008   0.00949   0.00000   0.00953   1.11126
    D5       -3.03308  -0.00002   0.01090   0.00000   0.01085  -3.02222
    D6       -0.94548   0.00007   0.01072   0.00000   0.01073  -0.93476
    D7       -1.03155   0.00012   0.00818   0.00000   0.00822  -1.02333
    D8        1.11683   0.00002   0.00959   0.00000   0.00954   1.12638
    D9       -3.07876   0.00010   0.00941   0.00000   0.00942  -3.06935
   D10        2.47121   0.00032   0.00208   0.00000   0.00212   2.47333
   D11       -0.71605   0.00012   0.01553   0.00000   0.01559  -0.70045
   D12        2.48694   0.00016   0.00132   0.00000   0.00135   2.48828
   D13        0.27151  -0.00001  -0.00022   0.00000   0.00002   0.27153
   D14       -2.91575  -0.00020   0.01323   0.00000   0.01350  -2.90225
   D15        0.28724  -0.00016  -0.00097   0.00000  -0.00075   0.28649
   D16       -1.71510   0.00017  -0.00169   0.00000  -0.00166  -1.71676
   D17        1.38083  -0.00003   0.01177   0.00000   0.01182   1.39264
   D18       -1.69938   0.00001  -0.00244   0.00000  -0.00243  -1.70181
   D19       -0.51258   0.00004   0.01679   0.00000   0.01670  -0.49587
   D20        1.52043   0.00010   0.02038   0.00000   0.02042   1.54085
   D21       -2.63660   0.00002   0.00598   0.00000   0.00591  -2.63069
   D22        1.70818   0.00012   0.01415   0.00000   0.01388   1.72206
   D23       -2.54200   0.00017   0.01774   0.00000   0.01759  -2.52441
   D24       -0.41584   0.00010   0.00334   0.00000   0.00308  -0.41276
   D25       -2.62232   0.00004   0.01801   0.00000   0.01795  -2.60438
   D26       -0.58932   0.00010   0.02160   0.00000   0.02166  -0.56766
   D27        1.53684   0.00002   0.00720   0.00000   0.00715   1.54399
   D28       -0.05992  -0.00072   0.03030   0.00000   0.02978  -0.03013
   D29        3.12667  -0.00055   0.01698   0.00000   0.01642  -3.14010
   D30        0.05971  -0.00004  -0.02108   0.00000  -0.02109   0.03862
   D31       -3.12657  -0.00021  -0.00783   0.00000  -0.00778  -3.13435
   D32        3.02589   0.00003   0.01927   0.00000   0.01923   3.04513
   D33       -0.23303   0.00008   0.00091   0.00000   0.00076  -0.23227
   D34        0.03694   0.00009   0.00587   0.00000   0.00569   0.04263
   D35       -3.07260   0.00017  -0.02015   0.00000  -0.02016  -3.09275
   D36        0.23180   0.00029   0.08848   0.00000   0.08913   0.32093
   D37        1.41181   0.00012  -0.02005   0.00000  -0.02018   1.39162
   D38        3.06237  -0.00001  -0.03450   0.00000  -0.03461   3.02776
   D39       -2.95084   0.00000  -0.02953   0.00000  -0.02968  -2.98052
   D40        0.22280   0.00008  -0.05555   0.00000  -0.05552   0.16728
   D41       -2.75599   0.00021   0.05308   0.00000   0.05376  -2.70223
   D42       -1.57598   0.00004  -0.05546   0.00000  -0.05555  -1.63153
   D43       -0.17558   0.00048   0.04274   0.00000   0.04110  -0.13448
   D44       -3.00286  -0.00174  -0.00767   0.00000  -0.00807  -3.01093
   D45        0.25294  -0.00001  -0.00191   0.00000  -0.00174   0.25119
   D46        0.35410   0.00006  -0.00179   0.00000  -0.00145   0.35264
   D47        1.51010   0.00090  -0.06990   0.00000  -0.07052   1.43958
   D48       -2.73097   0.00024   0.04466   0.00000   0.04291  -2.68806
   D49       -1.37371   0.00042   0.00002   0.00000  -0.00051  -1.37421
   D50       -1.86840  -0.00028  -0.00913   0.00000  -0.00860  -1.87699
   D51       -1.76724  -0.00021  -0.00900   0.00000  -0.00830  -1.77554
   D52       -0.61124   0.00064  -0.07711   0.00000  -0.07737  -0.68861
   D53        1.43088  -0.00003   0.03744   0.00000   0.03605   1.46694
   D54        2.78814   0.00015  -0.00719   0.00000  -0.00736   2.78078
   D55        1.15605   0.00023  -0.03723   0.00000  -0.03771   1.11834
   D56       -3.10857   0.00056   0.00010   0.00000   0.00062  -3.10795
   D57       -0.99299   0.00002  -0.02620   0.00000  -0.02624  -1.01924
   D58       -0.93250  -0.00025  -0.04357   0.00000  -0.04404  -0.97654
   D59        1.08607   0.00008  -0.00624   0.00000  -0.00571   1.08036
   D60       -3.08154  -0.00047  -0.03253   0.00000  -0.03258  -3.11411
   D61       -3.03913  -0.00049  -0.04768   0.00000  -0.04816  -3.08729
   D62       -1.02056  -0.00016  -0.01036   0.00000  -0.00984  -1.03040
   D63        1.09502  -0.00070  -0.03665   0.00000  -0.03670   1.05832
   D64       -0.73905   0.00052   0.18924   0.00000   0.18878  -0.55027
   D65       -2.79146  -0.00002   0.15807   0.00000   0.15775  -2.63371
   D66        1.39362  -0.00011   0.18217   0.00000   0.18155   1.57517
   D67       -2.79120   0.00060   0.19085   0.00000   0.19092  -2.60028
   D68        1.43958   0.00005   0.15967   0.00000   0.15988   1.59946
   D69       -0.65852  -0.00003   0.18378   0.00000   0.18368  -0.47484
   D70        2.13601   0.00148  -0.01327   0.00000  -0.01462   2.12139
   D71       -2.05631   0.00197  -0.01499   0.00000  -0.01776  -2.07407
   D72       -0.16254   0.00046   0.06311   0.00000   0.06215  -0.10040
   D73        3.03632  -0.00063   0.04783   0.00000   0.04715   3.08347
   D74        2.63306   0.00160   0.09576   0.00000   0.09422   2.72729
   D75        1.52457   0.00086   0.15011   0.00000   0.14921   1.67378
   D76       -0.56393   0.00149   0.04880   0.00000   0.04899  -0.51495
   D77       -1.87592   0.00133   0.07818   0.00000   0.07730  -1.79862
   D78       -1.53686  -0.00319  -0.21431   0.00000  -0.21429  -1.75116
   D79        1.54673  -0.00208  -0.19876   0.00000  -0.19901   1.34772
   D80        0.52703  -0.00263  -0.17971   0.00000  -0.18009   0.34695
   D81       -2.67256  -0.00152  -0.16415   0.00000  -0.16480  -2.83736
   D82        2.63677  -0.00215  -0.19779   0.00000  -0.19767   2.43909
   D83       -0.56283  -0.00104  -0.18224   0.00000  -0.18239  -0.74522
   D84       -1.86168  -0.00032  -0.20467   0.00000  -0.20551  -2.06719
   D85        2.27873  -0.00122   0.24326   0.00000   0.24518   2.52390
   D86       -1.46022  -0.00023  -0.13226   0.00000  -0.13196  -1.59218
   D87       -1.67407  -0.00012  -0.12366   0.00000  -0.12394  -1.79801
   D88        1.42689  -0.00025  -0.10560   0.00000  -0.10592   1.32097
   D89       -3.09931  -0.00011  -0.10337   0.00000  -0.10292   3.08096
   D90       -3.02617  -0.00049  -0.05751   0.00000  -0.05756  -3.08374
   D91        0.17299  -0.00172  -0.07350   0.00000  -0.07344   0.09955
         Item               Value     Threshold  Converged?
 Maximum Force            0.003835     0.000450     NO 
 RMS     Force            0.000818     0.000300     NO 
 Maximum Displacement     0.765762     0.001800     NO 
 RMS     Displacement     0.160608     0.001200     NO 
 Predicted change in Energy=-6.419245D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 04:21:58 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.923854    4.892667    1.252874
      2          6           0       -9.221925    4.401139   -0.006438
      3          1           0      -10.702057    4.185759    1.517955
      4          1           0      -10.410989    5.851085    1.100183
      5          1           0       -9.232229    4.978706    2.085408
      6          6           0       -8.079242    5.283203   -0.474581
      7          8           0       -7.058118    4.799849   -0.935341
      8          8           0       -8.186142    6.578991   -0.424247
      9          1           0       -9.012207    6.885786   -0.044676
     10          7           0       -8.691829    3.032856    0.128892
     11          1           0       -9.925851    4.396671   -0.836368
     12          1           0       -8.466885    2.842833    1.096825
     13          1           0       -9.404208    2.368513   -0.135565
     14          1           0       -4.884942   -0.200133    1.160073
     15          1           0       -6.936367    0.429056    0.122152
     16          6           0       -4.501253    0.639924    0.591535
     17          7           0       -6.575066    0.820395   -0.735733
     18          1           0       -4.747461    1.560575    1.111106
     19          8           0       -5.183718    2.795890   -1.784684
     20          6           0       -5.120745    0.621153   -0.805934
     21          1           0       -3.422443    0.547945    0.544711
     22          1           0       -7.042096    0.335241   -1.490718
     23          6           0       -4.556627    1.761665   -1.624564
     24          8           0       -3.362249    1.666737   -2.132595
     25          1           0       -4.884664   -0.319642   -1.295447
     26          1           0       -2.952294    0.807067   -2.008351
     27         29           0       -7.050723    2.793498   -1.049705
     28         17           0       -8.305436    2.495324   -3.144057
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523210   0.000000
     3  H    1.084245   2.135638   0.000000
     4  H    1.085901   2.177344   1.741426   0.000000
     5  H    1.085754   2.170140   1.763849   1.766689   0.000000
     6  C    2.557188   1.517538   3.471850   2.870439   2.824118
     7  O    3.606846   2.388283   4.435545   4.060813   3.726080
     8  O    2.945516   2.447540   3.978635   2.793507   3.154929
     9  H    2.547010   2.493775   3.547894   2.082763   2.867511
    10  N    2.498022   1.473606   2.701795   3.441124   2.811818
    11  H    2.147311   1.088263   2.487934   2.470002   3.058864
    12  H    2.519707   2.053190   2.641362   3.581777   2.474873
    13  H    2.927310   2.044864   2.778655   3.830012   3.431531
    14  H    7.164904   6.429765   7.294036   8.195000   6.824626
    15  H    5.488845   4.584512   5.499227   6.513673   5.461196
    16  C    6.922990   6.065398   7.202858   7.895562   6.590813
    17  N    5.634921   4.512146   5.782460   6.587317   5.684268
    18  H    6.157757   5.416506   6.520301   7.105219   5.722414
    19  O    6.007671   4.695327   6.579606   6.706790   6.011051
    20  C    6.749398   5.634463   7.018399   7.679333   6.652250
    21  H    7.851525   6.984616   8.195955   8.790428   7.467195
    22  H    6.049954   4.846263   6.105237   6.963242   6.256766
    23  C    6.847623   5.599122   7.315598   7.643374   6.780450
    24  O    8.057461   6.806857   8.575825   8.811604   7.950934
    25  H    7.684760   6.539049   7.877559   8.623062   7.642251
    26  H    8.713802   7.498885   9.160197   9.525609   8.578986
    27  Cu   4.238308   2.896038   4.675843   5.026156   4.400345
    28  Cl   5.263034   3.783746   5.507787   5.805864   5.862886
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220092   0.000000
     8  O    1.301164   2.167718   0.000000
     9  H    1.903553   2.993807   0.959469   0.000000
    10  N    2.409046   2.631324   3.624466   3.870121   0.000000
    11  H    2.080095   2.897627   2.821162   2.767167   2.077144
    12  H    2.928308   3.153448   4.043680   4.236256   1.011733
    13  H    3.219610   3.472056   4.392624   4.535160   1.009342
    14  H    6.553062   5.840657   7.704837   8.288304   5.099799
    15  H    5.022449   4.498549   6.299379   6.784268   3.140297
    16  C    5.958074   5.116042   7.062771   7.730735   4.847792
    17  N    4.716715   4.013631   5.987822   6.573141   3.181705
    18  H    5.241481   4.474369   6.274259   6.919664   4.323239
    19  O    4.035734   2.872387   5.017687   5.866191   4.003095
    20  C    5.531475   4.607783   6.711049   7.414082   4.409405
    21  H    6.719182   5.786828   7.746303   8.471190   5.840729
    22  H    5.156601   4.499047   6.436661   6.991567   3.552729
    23  C    5.111996   3.995378   6.149859   6.971718   4.668023
    24  O    6.170726   4.990917   7.093562   7.969937   5.948532
    25  H    6.501617   5.573398   7.697394   8.397573   5.269013
    26  H    6.976663   5.826787   7.950952   8.805077   6.516456
    27  Cu   2.754496   2.009621   4.001291   4.648045   2.034604
    28  Cl   3.866463   3.427107   4.907946   5.420502   3.339226
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.877538   0.000000
    13  H    2.208316   1.619363   0.000000
    14  H    7.108245   4.700422   5.357274   0.000000
    15  H    5.059421   3.019734   3.149309   2.383591   0.000000
    16  C    6.751172   4.564468   5.249349   1.084503   2.488888
    17  N    4.901800   3.320769   3.280384   2.737166   1.009777
    18  H    6.217059   3.934273   4.887969   1.766746   2.655122
    19  O    5.094078   4.368579   4.551349   4.211534   3.508518
    20  C    6.111016   4.444436   4.674475   2.143664   2.048103
    21  H    7.682082   5.569357   6.289575   1.754193   3.541236
    22  H    5.023886   3.874715   3.398560   3.459282   1.619051
    23  C    6.032668   4.885182   5.107292   3.422083   3.238831
    24  O    7.225899   6.153833   6.402022   4.079885   4.403414
    25  H    6.918666   5.343831   5.384960   2.458427   2.603771
    26  H    7.930277   6.648095   6.897292   3.845580   4.533737
    27  Cu   3.298794   2.572069   2.560304   4.305294   2.641384
    28  Cl   3.400925   4.258157   3.205371   6.122973   4.100235
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.468787   0.000000
    18  H    1.085436   2.701633   0.000000
    19  O    3.280300   2.634146   3.178352   0.000000
    20  C    1.528739   1.469583   2.167233   2.385666   0.000000
    21  H    1.083736   3.413619   1.761220   3.685299   2.171136
    22  H    3.299165   1.011678   3.679168   3.097544   2.059676
    23  C    2.484445   2.397938   2.749682   1.220043   1.512995
    24  O    3.126110   3.604124   3.528694   2.171124   2.438357
    25  H    2.151389   2.114338   3.057048   3.167858   1.086486
    26  H    3.030943   3.839818   3.677147   2.997448   2.486473
    27  Cu   3.719052   2.053768   3.390312   2.006466   2.916046
    28  Cl   5.645260   3.405817   5.624887   3.418093   4.372824
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.158137   0.000000
    23  C    2.732260   2.868825   0.000000
    24  O    2.902290   3.965622   1.301401   0.000000
    25  H    2.505390   2.263077   2.132549   2.638989   0.000000
    26  H    2.608890   4.149342   1.905894   0.960485   2.347713
    27  Cu   4.555116   2.497518   2.759648   4.005881   3.800506
    28  Cl   6.422064   2.999252   4.111044   5.113189   4.800320
                   26         27         28
    26  H    0.000000
    27  Cu   4.654248   0.000000
    28  Cl   5.726794   2.459578   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 5.48D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.840162    1.401185   -0.708563
      2          6           0        2.765414    0.354358   -0.445428
      3          1           0        4.001031    1.475930   -1.778199
      4          1           0        4.793600    1.126142   -0.267555
      5          1           0        3.546434    2.375843   -0.330904
      6          6           0        2.412582    0.169476    1.018898
      7          8           0        1.260344   -0.025320    1.369648
      8          8           0        3.345290    0.180577    1.926069
      9          1           0        4.223816    0.345552    1.577418
     10          7           0        1.509966    0.626712   -1.167360
     11          1           0        3.121841   -0.621501   -0.769426
     12          1           0        1.404623    1.621987   -1.315458
     13          1           0        1.549763    0.203354   -2.082760
     14          1           0       -3.196868    2.580186   -1.361263
     15          1           0       -1.477504    1.069824   -2.027672
     16          6           0       -3.038870    2.114125   -0.394841
     17          7           0       -1.650478    0.321725   -1.371868
     18          1           0       -2.159370    2.550028    0.068450
     19          8           0       -1.583340   -0.376189    1.167253
     20          6           0       -2.861460    0.608331   -0.590169
     21          1           0       -3.899790    2.331313    0.226552
     22          1           0       -1.767100   -0.519576   -1.921509
     23          6           0       -2.687541   -0.059290    0.756379
     24          8           0       -3.722757   -0.261435    1.518684
     25          1           0       -3.740952    0.199311   -1.079709
     26          1           0       -4.560556   -0.033613    1.107927
     27         29           0       -0.074643   -0.116217   -0.129726
     28         17           0        0.254779   -2.449632   -0.834125
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8235306      0.3152829      0.3031767
 Leave Link  202 at Tue Jul 27 04:21:58 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.8748332633 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2191
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     146
 GePol: Fraction of low-weight points (<1% of avg)   =       6.66%
 GePol: Cavity surface area                          =    296.784 Ang**2
 GePol: Cavity volume                                =    306.023 Ang**3
 Leave Link  301 at Tue Jul 27 04:21:59 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.35D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.85D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 04:21:59 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 04:21:59 2021, MaxMem=  4294967296 cpu:         2.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960    0.007968    0.001515    0.003866 Ang=   1.03 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999786   -0.014798   -0.003838   -0.013931 Ang=  -2.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.68D-01
 Max alpha theta=  7.069 degrees.
 Max  beta theta=  7.076 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Jul 27 04:22:01 2021, MaxMem=  4294967296 cpu:        13.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14401443.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.22D-15 for   2172.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.14D-15 for   2187   2091.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2164.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.27D-13 for   1610   1533.
 E= -2747.58412468913    
 DIIS: error= 2.76D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58412468913     IErMin= 1 ErrMin= 2.76D-03
 ErrMax= 2.76D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.96D-03 BMatP= 3.96D-03
 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.76D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.879 Goal=   None    Shift=    0.000
 Gap=   234.782 Goal=   None    Shift=    0.000
 GapD=  103.879 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.03D-03 MaxDP=3.66D-01              OVMax= 5.58D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.08D-03    CP:  1.02D+00
 E= -2747.58441417899     Delta-E=       -0.000289489863 Rises=F Damp=F
 DIIS: error= 5.48D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58441417899     IErMin= 2 ErrMin= 5.48D-05
 ErrMax= 5.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 3.96D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-02 0.100D+01
 Coeff:     -0.265D-02 0.100D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-04 MaxDP=2.43D-02 DE=-2.89D-04 OVMax= 1.05D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.83D-05    CP:  1.02D+00  1.04D+00
 E= -2747.58441670127     Delta-E=       -0.000002522273 Rises=F Damp=F
 DIIS: error= 7.05D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58441670127     IErMin= 2 ErrMin= 5.48D-05
 ErrMax= 7.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 2.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.746D-02 0.528D+00 0.479D+00
 Coeff:     -0.746D-02 0.528D+00 0.479D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.26D-05 MaxDP=2.29D-03 DE=-2.52D-06 OVMax= 5.13D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.08D-05    CP:  1.02D+00  1.05D+00  7.31D-01
 E= -2747.58442240604     Delta-E=       -0.000005704778 Rises=F Damp=F
 DIIS: error= 8.74D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58442240604     IErMin= 4 ErrMin= 8.74D-06
 ErrMax= 8.74D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-07 BMatP= 2.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-02 0.116D-01 0.941D-01 0.895D+00
 Coeff:     -0.121D-02 0.116D-01 0.941D-01 0.895D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.67D-05 MaxDP=2.48D-03 DE=-5.70D-06 OVMax= 1.28D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  9.34D-06    CP:  1.02D+00  1.05D+00  7.60D-01  9.93D-01
 E= -2747.58442251242     Delta-E=       -0.000000106375 Rises=F Damp=F
 DIIS: error= 7.17D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58442251242     IErMin= 5 ErrMin= 7.17D-06
 ErrMax= 7.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 5.29D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.726D-04-0.446D-01 0.582D-02 0.491D+00 0.548D+00
 Coeff:      0.726D-04-0.446D-01 0.582D-02 0.491D+00 0.548D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=1.90D-03 DE=-1.06D-07 OVMax= 4.88D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.75D-06    CP:  1.02D+00  1.05D+00  7.58D-01  1.08D+00  7.97D-01
 E= -2747.58442256017     Delta-E=       -0.000000047750 Rises=F Damp=F
 DIIS: error= 4.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58442256017     IErMin= 6 ErrMin= 4.03D-06
 ErrMax= 4.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-08 BMatP= 2.41D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-03-0.183D-01-0.455D-02 0.125D+00 0.199D+00 0.699D+00
 Coeff:      0.121D-03-0.183D-01-0.455D-02 0.125D+00 0.199D+00 0.699D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=2.31D-04 DE=-4.78D-08 OVMax= 4.52D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  1.02D+00  1.05D+00  7.67D-01  1.08D+00  8.41D-01
                    CP:  8.92D-01
 E= -2747.58442257021     Delta-E=       -0.000000010044 Rises=F Damp=F
 DIIS: error= 4.05D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58442257021     IErMin= 6 ErrMin= 4.03D-06
 ErrMax= 4.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.289D-04 0.267D-02-0.294D-02-0.561D-01-0.428D-01 0.275D+00
 Coeff-Com:  0.825D+00
 Coeff:      0.289D-04 0.267D-02-0.294D-02-0.561D-01-0.428D-01 0.275D+00
 Coeff:      0.825D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.82D-06 MaxDP=2.80D-04 DE=-1.00D-08 OVMax= 5.97D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.01D-07    CP:  1.02D+00  1.05D+00  7.63D-01  1.10D+00  8.49D-01
                    CP:  1.07D+00  1.61D+00
 E= -2747.58442258074     Delta-E=       -0.000000010524 Rises=F Damp=F
 DIIS: error= 3.53D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58442258074     IErMin= 8 ErrMin= 3.53D-06
 ErrMax= 3.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 7.68D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-04 0.853D-02 0.908D-03-0.699D-01-0.986D-01-0.199D+00
 Coeff-Com:  0.297D+00 0.106D+01
 Coeff:     -0.398D-04 0.853D-02 0.908D-03-0.699D-01-0.986D-01-0.199D+00
 Coeff:      0.297D+00 0.106D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.44D-06 MaxDP=1.47D-04 DE=-1.05D-08 OVMax= 8.30D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.60D-07    CP:  1.02D+00  1.05D+00  7.62D-01  1.10D+00  8.79D-01
                    CP:  1.17D+00  2.66D+00  1.73D+00
 E= -2747.58442259369     Delta-E=       -0.000000012952 Rises=F Damp=F
 DIIS: error= 3.20D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58442259369     IErMin= 9 ErrMin= 3.20D-06
 ErrMax= 3.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 5.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.388D-04-0.207D-02 0.354D-02 0.561D-01 0.426D-01-0.308D+00
 Coeff-Com: -0.976D+00 0.178D-01 0.217D+01
 Coeff:     -0.388D-04-0.207D-02 0.354D-02 0.561D-01 0.426D-01-0.308D+00
 Coeff:     -0.976D+00 0.178D-01 0.217D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=3.71D-04 DE=-1.30D-08 OVMax= 2.06D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  1.02D+00  1.05D+00  7.57D-01  1.11D+00  9.26D-01
                    CP:  1.46D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58442261857     Delta-E=       -0.000000024884 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58442261857     IErMin=10 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-09 BMatP= 3.97D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-04-0.123D-01 0.745D-03 0.119D+00 0.156D+00 0.593D-01
 Coeff-Com: -0.861D+00-0.141D+01 0.126D+01 0.169D+01
 Coeff:      0.301D-04-0.123D-01 0.745D-03 0.119D+00 0.156D+00 0.593D-01
 Coeff:     -0.861D+00-0.141D+01 0.126D+01 0.169D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.18D-06 MaxDP=5.75D-04 DE=-2.49D-08 OVMax= 3.16D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.96D-06    CP:  1.02D+00  1.05D+00  7.55D-01  1.12D+00  9.68D-01
                    CP:  1.72D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58442263812     Delta-E=       -0.000000019544 Rises=F Damp=F
 DIIS: error= 5.72D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58442263812     IErMin=11 ErrMin= 5.72D-07
 ErrMax= 5.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-10 BMatP= 2.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.146D-04-0.108D-02-0.565D-03-0.316D-03 0.153D-01 0.645D-01
 Coeff-Com:  0.209D+00-0.301D+00-0.305D+00 0.207D+00 0.111D+01
 Coeff:      0.146D-04-0.108D-02-0.565D-03-0.316D-03 0.153D-01 0.645D-01
 Coeff:      0.209D+00-0.301D+00-0.305D+00 0.207D+00 0.111D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-06 MaxDP=1.55D-04 DE=-1.95D-08 OVMax= 8.42D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.02D+00  1.05D+00  7.56D-01  1.12D+00  9.82D-01
                    CP:  1.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.32D+00
 E= -2747.58442263976     Delta-E=       -0.000000001644 Rises=F Damp=F
 DIIS: error= 1.96D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58442263976     IErMin=12 ErrMin= 1.96D-07
 ErrMax= 1.96D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-10 BMatP= 3.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.386D-05 0.334D-02-0.322D-03-0.367D-01-0.401D-01 0.501D-03
 Coeff-Com:  0.362D+00 0.270D+00-0.484D+00-0.425D+00 0.463D+00 0.887D+00
 Coeff:     -0.386D-05 0.334D-02-0.322D-03-0.367D-01-0.401D-01 0.501D-03
 Coeff:      0.362D+00 0.270D+00-0.484D+00-0.425D+00 0.463D+00 0.887D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.54D-07 MaxDP=5.53D-05 DE=-1.64D-09 OVMax= 3.03D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.06D-07    CP:  1.02D+00  1.05D+00  7.57D-01  1.12D+00  9.91D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.45D+00  1.36D+00
 E= -2747.58442263997     Delta-E=       -0.000000000214 Rises=F Damp=F
 DIIS: error= 8.70D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58442263997     IErMin=13 ErrMin= 8.70D-08
 ErrMax= 8.70D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 1.07D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.307D-05 0.113D-02 0.242D-05-0.107D-01-0.134D-01-0.963D-02
 Coeff-Com:  0.790D-01 0.114D+00-0.933D-01-0.153D+00-0.257D-01 0.276D+00
 Coeff-Com:  0.835D+00
 Coeff:     -0.307D-05 0.113D-02 0.242D-05-0.107D-01-0.134D-01-0.963D-02
 Coeff:      0.790D-01 0.114D+00-0.933D-01-0.153D+00-0.257D-01 0.276D+00
 Coeff:      0.835D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.71D-05 DE=-2.14D-10 OVMax= 4.10D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.67D-08    CP:  1.02D+00  1.05D+00  7.57D-01  1.12D+00  9.93D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.42D+00  1.25D+00
 E= -2747.58442263993     Delta-E=        0.000000000041 Rises=F Damp=F
 DIIS: error= 7.51D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58442263997     IErMin=14 ErrMin= 7.51D-08
 ErrMax= 7.51D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-12 BMatP= 1.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-06-0.292D-03 0.804D-04 0.393D-02 0.372D-02-0.459D-02
 Coeff-Com: -0.491D-01-0.149D-01 0.735D-01 0.319D-01-0.121D+00-0.879D-01
 Coeff-Com:  0.366D+00 0.799D+00
 Coeff:     -0.451D-06-0.292D-03 0.804D-04 0.393D-02 0.372D-02-0.459D-02
 Coeff:     -0.491D-01-0.149D-01 0.735D-01 0.319D-01-0.121D+00-0.879D-01
 Coeff:      0.366D+00 0.799D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.72D-08 MaxDP=7.07D-06 DE= 4.09D-11 OVMax= 1.65D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.79D-08    CP:  1.02D+00  1.05D+00  7.57D-01  1.12D+00  9.92D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.43D+00  1.38D+00  1.19D+00
 E= -2747.58442263996     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 7.10D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58442263997     IErMin=15 ErrMin= 7.10D-08
 ErrMax= 7.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 6.40D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.722D-06-0.370D-03 0.191D-04 0.379D-02 0.449D-02 0.144D-02
 Coeff-Com: -0.332D-01-0.337D-01 0.422D-01 0.482D-01-0.189D-01-0.951D-01
 Coeff-Com: -0.142D+00 0.184D+00 0.104D+01
 Coeff:      0.722D-06-0.370D-03 0.191D-04 0.379D-02 0.449D-02 0.144D-02
 Coeff:     -0.332D-01-0.337D-01 0.422D-01 0.482D-01-0.189D-01-0.951D-01
 Coeff:     -0.142D+00 0.184D+00 0.104D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.55D-08 MaxDP=3.01D-06 DE=-2.73D-11 OVMax= 1.50D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.02D+00  1.05D+00  7.57D-01  1.12D+00  9.91D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.44D+00  1.42D+00  1.28D+00  1.60D+00
 E= -2747.58442263995     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 6.23D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58442263997     IErMin=16 ErrMin= 6.23D-08
 ErrMax= 6.23D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-12 BMatP= 2.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-06 0.163D-03-0.485D-04-0.220D-02-0.222D-02 0.290D-02
 Coeff-Com:  0.259D-01 0.123D-01-0.427D-01-0.191D-01 0.664D-01 0.468D-01
 Coeff-Com: -0.199D+00-0.429D+00-0.268D-01 0.157D+01
 Coeff:      0.247D-06 0.163D-03-0.485D-04-0.220D-02-0.222D-02 0.290D-02
 Coeff:      0.259D-01 0.123D-01-0.427D-01-0.191D-01 0.664D-01 0.468D-01
 Coeff:     -0.199D+00-0.429D+00-0.268D-01 0.157D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.44D-08 MaxDP=3.83D-06 DE= 1.09D-11 OVMax= 2.12D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.03D-08    CP:  1.02D+00  1.05D+00  7.57D-01  1.12D+00  9.90D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.45D+00  1.42D+00  1.29D+00  2.61D+00
                    CP:  2.13D+00
 E= -2747.58442263990     Delta-E=        0.000000000052 Rises=F Damp=F
 DIIS: error= 4.62D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58442263997     IErMin=17 ErrMin= 4.62D-08
 ErrMax= 4.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-12 BMatP= 1.74D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.771D-06 0.427D-03-0.237D-04-0.437D-02-0.524D-02-0.776D-03
 Coeff-Com:  0.377D-01 0.398D-01-0.518D-01-0.546D-01 0.290D-01 0.108D+00
 Coeff-Com:  0.130D+00-0.247D+00-0.115D+01 0.235D+00 0.193D+01
 Coeff:     -0.771D-06 0.427D-03-0.237D-04-0.437D-02-0.524D-02-0.776D-03
 Coeff:      0.377D-01 0.398D-01-0.518D-01-0.546D-01 0.290D-01 0.108D+00
 Coeff:      0.130D+00-0.247D+00-0.115D+01 0.235D+00 0.193D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.94D-08 MaxDP=6.10D-06 DE= 5.18D-11 OVMax= 3.52D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.80D-08    CP:  1.02D+00  1.05D+00  7.57D-01  1.12D+00  9.87D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.46D+00  1.37D+00  1.22D+00  3.00D+00
                    CP:  3.00D+00  2.65D+00
 E= -2747.58442263992     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.99D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=13 EnMin= -2747.58442263997     IErMin=18 ErrMin= 1.99D-08
 ErrMax= 1.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-13 BMatP= 1.01D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-06-0.202D-03 0.314D-04 0.231D-02 0.261D-02-0.124D-02
 Coeff-Com: -0.227D-01-0.183D-01 0.365D-01 0.244D-01-0.412D-01-0.526D-01
 Coeff-Com:  0.581D-01 0.275D+00 0.326D+00-0.804D+00-0.536D+00 0.175D+01
 Coeff:      0.104D-06-0.202D-03 0.314D-04 0.231D-02 0.261D-02-0.124D-02
 Coeff:     -0.227D-01-0.183D-01 0.365D-01 0.244D-01-0.412D-01-0.526D-01
 Coeff:      0.581D-01 0.275D+00 0.326D+00-0.804D+00-0.536D+00 0.175D+01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.82D-08 MaxDP=3.89D-06 DE=-2.00D-11 OVMax= 2.11D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.71D-09    CP:  1.02D+00  1.05D+00  7.57D-01  1.12D+00  9.85D-01
                    CP:  1.78D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00  1.47D+00  1.33D+00  1.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.88D+00
 E= -2747.58442263994     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 3.87D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=13 EnMin= -2747.58442263997     IErMin=19 ErrMin= 3.87D-09
 ErrMax= 3.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-14 BMatP= 2.34D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.152D-06-0.130D-03 0.142D-04 0.140D-02 0.165D-02-0.304D-03
 Coeff-Com: -0.128D-01-0.120D-01 0.195D-01 0.160D-01-0.177D-01-0.330D-01
 Coeff-Com: -0.508D-03 0.123D+00 0.272D+00-0.286D+00-0.454D+00 0.542D+00
 Coeff-Com:  0.840D+00
 Coeff:      0.152D-06-0.130D-03 0.142D-04 0.140D-02 0.165D-02-0.304D-03
 Coeff:     -0.128D-01-0.120D-01 0.195D-01 0.160D-01-0.177D-01-0.330D-01
 Coeff:     -0.508D-03 0.123D+00 0.272D+00-0.286D+00-0.454D+00 0.542D+00
 Coeff:      0.840D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.45D-09 MaxDP=8.32D-07 DE=-2.73D-11 OVMax= 3.72D-07

 Error on total polarization charges =  0.01500
 SCF Done:  E(UBHandHLYP) =  -2747.58442264     A.U. after   19 cycles
            NFock= 19  Conv=0.64D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739154630918D+03 PE=-9.652844856073D+03 EE= 2.593230969252D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 04:24:52 2021, MaxMem=  4294967296 cpu:      2703.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17181030D+03


 **** Warning!!: The largest beta MO coefficient is  0.17756619D+03

 Leave Link  801 at Tue Jul 27 04:24:52 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 04:24:54 2021, MaxMem=  4294967296 cpu:        29.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 04:24:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 04:29:17 2021, MaxMem=  4294967296 cpu:      4188.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.76D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.51D-01 5.93D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.91D-03 4.33D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.19D-05 7.85D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.86D-07 3.54D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.59D-09 3.36D-06.
     32 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.58D-11 2.36D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.06D-13 1.98D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.91D-15 4.63D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D-15 2.60D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   626 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.96 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 04:46:34 2021, MaxMem=  4294967296 cpu:     16596.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Tue Jul 27 04:46:43 2021, MaxMem=  4294967296 cpu:       137.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 04:46:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 04:50:16 2021, MaxMem=  4294967296 cpu:      3415.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.33120498D-01 5.75724941D+00-2.74772584D+00
 Polarizability= 1.81828560D+02-3.86407087D-01 1.42478307D+02
                -4.07375622D-01-3.17950011D+00 1.43566330D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000196624   -0.000057272   -0.000063441
      2        6           0.000156370   -0.000238426    0.000130748
      3        1           0.000036796   -0.000029597    0.000015189
      4        1           0.000241514   -0.000080334    0.000141012
      5        1           0.000060006    0.000014214   -0.000052336
      6        6           0.000920661   -0.000660686    0.001283823
      7        8           0.000065497    0.000772909    0.000267366
      8        8          -0.000409405   -0.000021367   -0.000686006
      9        1          -0.000292190    0.000126345   -0.000119604
     10        7          -0.000339854    0.001132199    0.000622661
     11        1           0.000110497   -0.000139391   -0.000135335
     12        1           0.000272025    0.000279587    0.000009471
     13        1          -0.000347847   -0.000431178    0.000047576
     14        1           0.000018627   -0.000111334    0.000009462
     15        1          -0.000017235   -0.000182872   -0.000101449
     16        6          -0.000210152    0.000108615    0.000111997
     17        7          -0.000445792   -0.000007172    0.000883043
     18        1          -0.000074089   -0.000158170    0.000072006
     19        8           0.000447098    0.000269238    0.000012335
     20        6           0.000125584   -0.000253620   -0.000174579
     21        1           0.000213045   -0.000333462   -0.000295621
     22        1           0.000515908   -0.000168661    0.000112420
     23        6           0.000470208    0.000051751    0.000117963
     24        8           0.000028449    0.000113394   -0.000380136
     25        1          -0.000113160   -0.000018023   -0.000031130
     26        1          -0.000259388    0.000146267    0.000470727
     27       29          -0.000897787   -0.000039574   -0.002058825
     28       17          -0.000078761   -0.000083378   -0.000209335
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002058825 RMS     0.000419634
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 04:50:16 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000771887 RMS     0.000214791
 Search for a local minimum.
 Step number  27 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21479D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  1  1  1  1  0 -1  1  1  0  0  0  0  1  0  0  0  0
 ITU=  0  0  0  0  0  1  0
     Eigenvalues ---    0.00036   0.00073   0.00113   0.00161   0.00208
     Eigenvalues ---    0.00276   0.00312   0.00320   0.00424   0.00767
     Eigenvalues ---    0.00997   0.01087   0.01263   0.01316   0.01715
     Eigenvalues ---    0.01913   0.02386   0.02577   0.02870   0.02928
     Eigenvalues ---    0.03040   0.03814   0.03939   0.04283   0.04421
     Eigenvalues ---    0.04550   0.04682   0.04803   0.04810   0.04887
     Eigenvalues ---    0.04959   0.05237   0.05411   0.05950   0.06312
     Eigenvalues ---    0.07840   0.09270   0.11419   0.11904   0.12276
     Eigenvalues ---    0.12588   0.13381   0.13425   0.14049   0.14637
     Eigenvalues ---    0.15782   0.16675   0.16963   0.17146   0.17242
     Eigenvalues ---    0.19419   0.19639   0.21466   0.23604   0.24425
     Eigenvalues ---    0.28597   0.28836   0.31397   0.32064   0.32949
     Eigenvalues ---    0.35768   0.36070   0.36103   0.36260   0.36396
     Eigenvalues ---    0.36536   0.36945   0.37132   0.38243   0.44333
     Eigenvalues ---    0.47114   0.47737   0.48441   0.51698   0.55566
     Eigenvalues ---    0.55862   0.67757   0.83159
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26
 RFO step:  Lambda=-4.93796927D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.67D-03 SmlDif=  1.00D-05
 RMS Error=  0.2159961902D-02 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.11558   -0.11558
 Iteration  1 RMS(Cart)=  0.10517432 RMS(Int)=  0.02007120
 Iteration  2 RMS(Cart)=  0.02423054 RMS(Int)=  0.00299359
 Iteration  3 RMS(Cart)=  0.00037140 RMS(Int)=  0.00297398
 Iteration  4 RMS(Cart)=  0.00000360 RMS(Int)=  0.00297398
 Iteration  5 RMS(Cart)=  0.00000004 RMS(Int)=  0.00297398
 ITry= 1 IFail=0 DXMaxC= 7.19D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87845  -0.00010  -0.00006  -0.00151  -0.00157   2.87688
    R2        2.04893   0.00000  -0.00001   0.00002   0.00001   2.04894
    R3        2.05206  -0.00020   0.00006  -0.00062  -0.00055   2.05150
    R4        2.05178  -0.00001  -0.00003   0.00077   0.00075   2.05252
    R5        2.86773  -0.00020   0.00045  -0.00250   0.00591   2.87364
    R6        2.78471  -0.00077   0.00054  -0.00683   0.00154   2.78625
    R7        2.05652   0.00004   0.00000   0.00080   0.00080   2.05732
    R8        2.30564  -0.00010   0.00089  -0.00096   0.00346   2.30910
    R9        2.45884   0.00013  -0.00012   0.00057   0.00045   2.45930
   R10        5.20524  -0.00011  -0.00277   0.00121  -0.01113   5.19411
   R11        5.42802   0.00031  -0.01049   0.03456   0.03422   5.46225
   R12        3.79763   0.00035  -0.00192   0.01911   0.01107   3.80871
   R13        1.81313   0.00025   0.00000   0.00147   0.00148   1.81461
   R14        1.91190   0.00001   0.00003   0.00171   0.00174   1.91364
   R15        1.90738   0.00046   0.00011   0.00028  -0.00011   1.90727
   R16        3.84484   0.00027  -0.00151   0.02017   0.01408   3.85893
   R17        4.83827   0.00018  -0.00258   0.09922   0.09816   4.93643
   R18        2.04941   0.00009   0.00001   0.00050   0.00051   2.04992
   R19        1.90820  -0.00001  -0.00013  -0.00029  -0.00042   1.90779
   R20        2.05118  -0.00008   0.00005   0.00024   0.00030   2.05147
   R21        2.88890  -0.00010  -0.00035  -0.00120  -0.00155   2.88734
   R22        2.04796   0.00025   0.00027   0.00041   0.00068   2.04864
   R23        2.77711   0.00007  -0.00001   0.00063  -0.00003   2.77708
   R24        1.91180  -0.00007  -0.00086   0.00005   0.00004   1.91184
   R25        2.30555   0.00046  -0.00024  -0.00023  -0.00138   2.30416
   R26        3.79167   0.00018  -0.00191   0.02462   0.01789   3.80956
   R27        2.85915   0.00067  -0.00044   0.00224  -0.00054   2.85861
   R28        2.05316   0.00000   0.00009   0.00011   0.00020   2.05336
   R29        4.71962   0.00034  -0.00593   0.00073  -0.00451   4.71511
   R30        2.45929  -0.00026   0.00003   0.00118   0.00120   2.46049
   R31        1.81505  -0.00018  -0.00015  -0.00031  -0.00046   1.81459
   R32        4.64793   0.00023   0.00421  -0.03377  -0.02955   4.61837
    A1        1.89915   0.00000   0.00007   0.00189   0.00196   1.90111
    A2        1.95550   0.00010  -0.00035   0.00054   0.00018   1.95568
    A3        1.94546  -0.00014   0.00029  -0.00293  -0.00264   1.94282
    A4        1.86277   0.00005  -0.00027   0.00246   0.00218   1.86495
    A5        1.89800   0.00005   0.00010  -0.00004   0.00006   1.89806
    A6        1.90037  -0.00005   0.00015  -0.00167  -0.00152   1.89884
    A7        1.99816   0.00000  -0.00059   0.00091   0.00026   1.99842
    A8        1.97086  -0.00015   0.00036   0.00439   0.00359   1.97444
    A9        1.91107   0.00014  -0.00026   0.00569   0.00584   1.91691
   A10        1.87252   0.00006   0.00024  -0.00942  -0.00763   1.86489
   A11        1.82780  -0.00002   0.00033   0.00321   0.00274   1.83054
   A12        1.87434  -0.00002  -0.00005  -0.00543  -0.00543   1.86891
   A13        2.11346   0.00019   0.00032  -0.00190  -0.00798   2.10548
   A14        2.10023  -0.00017   0.00016  -0.00111   0.00070   2.10093
   A15        1.39001  -0.00001  -0.00015  -0.00888  -0.01355   1.37647
   A16        2.06905  -0.00002  -0.00044   0.00287   0.00724   2.07629
   A17        2.79019   0.00017   0.00021   0.00061  -0.00421   2.78598
   A18        2.77679  -0.00025   0.00048  -0.00900  -0.01655   2.76024
   A19        1.98720   0.00009   0.00011  -0.00141  -0.00130   1.98589
   A20        1.92009   0.00001   0.00047  -0.00660  -0.00486   1.91523
   A21        1.91049   0.00023   0.00002   0.00257   0.00199   1.91248
   A22        1.92431   0.00009  -0.00093  -0.01976  -0.03091   1.89340
   A23        1.85872   0.00000   0.00012  -0.00369  -0.00262   1.85610
   A24        1.93132  -0.00007   0.00124  -0.02761  -0.02398   1.90735
   A25        1.90267  -0.00006   0.00035   0.00136   0.00171   1.90438
   A26        1.90323  -0.00004   0.00022   0.00107   0.00127   1.90450
   A27        1.88503   0.00005  -0.00070  -0.00070  -0.00142   1.88362
   A28        1.93485   0.00024   0.00026   0.00262   0.00288   1.93773
   A29        1.89491   0.00024   0.00065   0.00255   0.00321   1.89812
   A30        1.94212  -0.00043  -0.00078  -0.00686  -0.00764   1.93448
   A31        1.91998   0.00016   0.00036  -0.00400  -0.00489   1.91509
   A32        1.85770  -0.00017   0.00072  -0.00249  -0.00252   1.85518
   A33        1.93497  -0.00005  -0.00224  -0.00292  -0.00147   1.93351
   A34        2.01438  -0.00010   0.00240  -0.00143   0.00259   2.01697
   A35        1.93445  -0.00013   0.00175   0.00328   0.00562   1.94006
   A36        1.91162   0.00050   0.00110   0.00390   0.00611   1.91773
   A37        1.91181  -0.00032  -0.00077  -0.00262  -0.00384   1.90796
   A38        1.86777  -0.00015   0.00228   0.00215   0.00220   1.86996
   A39        1.93259   0.00020  -0.00157  -0.00398  -0.00497   1.92762
   A40        1.90492  -0.00009  -0.00270  -0.00261  -0.00506   1.89985
   A41        0.92455   0.00073   0.00378  -0.00208   0.00168   0.92623
   A42        2.11574   0.00046   0.00237   0.00253   0.00238   2.11812
   A43        2.07410  -0.00010  -0.00094   0.00126   0.00179   2.07589
   A44        2.09257  -0.00036  -0.00135  -0.00367  -0.00397   2.08861
   A45        1.98943  -0.00071  -0.00006  -0.00221  -0.00227   1.98716
   A46        1.01401  -0.00018   0.00093  -0.00776  -0.00066   1.01335
   A47        1.29974  -0.00002   0.00087   0.00154   0.00433   1.30407
   A48        2.00738   0.00001  -0.00228   0.00330   0.00996   2.01734
   A49        2.75932  -0.00003  -0.00416  -0.00445  -0.02142   2.73790
   A50        1.66783   0.00007  -0.00178  -0.06491  -0.06794   1.59989
   A51        1.41680  -0.00016   0.00156  -0.01982  -0.01476   1.40204
   A52        1.71330   0.00002   0.00149   0.00515   0.00292   1.71621
   A53        3.02102   0.00009  -0.00247  -0.05055  -0.05589   2.96513
   A54        1.73920   0.00011  -0.00068  -0.04255  -0.04320   1.69600
   A55        2.86718  -0.00035   0.00117  -0.10826  -0.10780   2.75938
   A56        1.79350   0.00014  -0.00313   0.05434   0.04932   1.84282
   A57        1.66699   0.00014  -0.00303   0.06741   0.06422   1.73121
   A58        1.47348  -0.00002  -0.00414   0.02746   0.03145   1.50493
   A59        1.38470   0.00012  -0.00350   0.13073   0.12933   1.51403
   A60        1.50402   0.00006   0.00546  -0.01365  -0.00994   1.49409
   A61        1.73443   0.00020   0.00125   0.04324   0.04610   1.78053
   A62        1.29956  -0.00002  -0.00405  -0.00104  -0.00839   1.29117
   A63        2.88957  -0.00016   0.00052   0.01439   0.01417   2.90374
   A64        3.30712  -0.00001  -0.00140   0.00484   0.01428   3.32141
   A65        3.56334  -0.00014  -0.01011   0.01154   0.00163   3.56497
   A66        3.13539  -0.00036   0.00299  -0.17419  -0.17433   2.96106
    D1       -3.11636   0.00006   0.00060  -0.02042  -0.02042  -3.13679
    D2       -0.96666   0.00002   0.00075  -0.02890  -0.02766  -0.99431
    D3        1.12080  -0.00001   0.00074  -0.02901  -0.02816   1.09265
    D4        1.11126  -0.00006   0.00110  -0.02498  -0.02448   1.08678
    D5       -3.02222  -0.00010   0.00125  -0.03346  -0.03171  -3.05394
    D6       -0.93476  -0.00013   0.00124  -0.03357  -0.03222  -0.96697
    D7       -1.02333   0.00004   0.00095  -0.02106  -0.02072  -1.04405
    D8        1.12638  -0.00001   0.00110  -0.02955  -0.02795   1.09843
    D9       -3.06935  -0.00004   0.00109  -0.02965  -0.02845  -3.09780
   D10        2.47333  -0.00024   0.00025   0.00341   0.00253   2.47586
   D11       -0.70045  -0.00007   0.00180  -0.00145   0.00099  -0.69947
   D12        2.48828  -0.00007   0.00016   0.07863   0.07985   2.56813
   D13        0.27153  -0.00009   0.00000   0.00444   0.00366   0.27520
   D14       -2.90225   0.00008   0.00156  -0.00041   0.00212  -2.90013
   D15        0.28649   0.00009  -0.00009   0.07966   0.08098   0.36747
   D16       -1.71676  -0.00008  -0.00019   0.01313   0.01178  -1.70498
   D17        1.39264   0.00009   0.00137   0.00827   0.01024   1.40288
   D18       -1.70181   0.00010  -0.00028   0.08835   0.08910  -1.61271
   D19       -0.49587  -0.00007   0.00193  -0.16161  -0.16029  -0.65616
   D20        1.54085   0.00008   0.00236  -0.16840  -0.16511   1.37574
   D21       -2.63069  -0.00004   0.00068  -0.10941  -0.10818  -2.73886
   D22        1.72206  -0.00013   0.00160  -0.16452  -0.16325   1.55881
   D23       -2.52441   0.00001   0.00203  -0.17131  -0.16807  -2.69248
   D24       -0.41276  -0.00010   0.00036  -0.11232  -0.11114  -0.52390
   D25       -2.60438  -0.00013   0.00207  -0.16775  -0.16610  -2.77047
   D26       -0.56766   0.00001   0.00250  -0.17453  -0.17092  -0.73858
   D27        1.54399  -0.00010   0.00083  -0.11554  -0.11399   1.43001
   D28       -0.03013   0.00005   0.00344   0.15772   0.16054   0.13041
   D29       -3.14010  -0.00012   0.00190   0.16256   0.16218  -2.97791
   D30        0.03862  -0.00016  -0.00244  -0.02062  -0.02325   0.01537
   D31       -3.13435   0.00001  -0.00090  -0.02544  -0.02505   3.12378
   D32        3.04513  -0.00024   0.00222  -0.25131  -0.25019   2.79494
   D33       -0.23227  -0.00001   0.00009  -0.06398  -0.06461  -0.29688
   D34        0.04263   0.00000   0.00066  -0.10233  -0.10168  -0.05905
   D35       -3.09275   0.00036  -0.00233   0.07186   0.07264  -3.02011
   D36        0.32093  -0.00006   0.01030   0.23321   0.24089   0.56182
   D37        1.39162   0.00010  -0.00233   0.05517   0.05328   1.44490
   D38        3.02776   0.00008  -0.00400   0.13827   0.13363  -3.12180
   D39       -2.98052   0.00009  -0.00343   0.09992   0.09655  -2.88396
   D40        0.16728   0.00045  -0.00642   0.27411   0.27088   0.43816
   D41       -2.70223   0.00003   0.00621   0.43546   0.43913  -2.26310
   D42       -1.63153   0.00019  -0.00642   0.25742   0.25151  -1.38001
   D43       -0.13448   0.00019   0.00475   0.00744   0.01236  -0.12212
   D44       -3.01093  -0.00013  -0.00093   0.02690   0.02478  -2.98615
   D45        0.25119   0.00007  -0.00020   0.06753   0.06625   0.31745
   D46        0.35264   0.00018  -0.00017   0.13206   0.13192   0.48457
   D47        1.43958   0.00013  -0.00815   0.27718   0.26115   1.70073
   D48       -2.68806   0.00008   0.00496   0.17105   0.17775  -2.51031
   D49       -1.37421   0.00009  -0.00006   0.18625   0.18705  -1.18716
   D50       -1.87699   0.00005  -0.00099   0.10766   0.10679  -1.77020
   D51       -1.77554   0.00015  -0.00096   0.17219   0.17246  -1.60308
   D52       -0.68861   0.00011  -0.00894   0.31732   0.30168  -0.38692
   D53        1.46694   0.00005   0.00417   0.21119   0.21829   1.68523
   D54        2.78078   0.00007  -0.00085   0.22639   0.22759   3.00838
   D55        1.11834   0.00004  -0.00436  -0.01292  -0.01652   1.10181
   D56       -3.10795   0.00009   0.00007  -0.00590  -0.00655  -3.11450
   D57       -1.01924   0.00009  -0.00303  -0.00831  -0.01138  -1.03061
   D58       -0.97654  -0.00001  -0.00509  -0.01691  -0.02125  -0.99779
   D59        1.08036   0.00004  -0.00066  -0.00989  -0.01128   1.06908
   D60       -3.11411   0.00004  -0.00377  -0.01230  -0.01611  -3.13022
   D61       -3.08729  -0.00018  -0.00557  -0.01730  -0.02210  -3.10940
   D62       -1.03040  -0.00013  -0.00114  -0.01028  -0.01213  -1.04253
   D63        1.05832  -0.00013  -0.00424  -0.01268  -0.01696   1.04136
   D64       -0.55027   0.00023   0.02182   0.00614   0.02812  -0.52215
   D65       -2.63371  -0.00021   0.01823  -0.00174   0.01612  -2.61759
   D66        1.57517  -0.00012   0.02098   0.00233   0.02366   1.59884
   D67       -2.60028   0.00038   0.02207   0.01346   0.03510  -2.56518
   D68        1.59946  -0.00007   0.01848   0.00558   0.02310   1.62256
   D69       -0.47484   0.00002   0.02123   0.00965   0.03065  -0.44420
   D70        2.12139   0.00029  -0.00169   0.00203  -0.00064   2.12075
   D71       -2.07407   0.00035  -0.00205  -0.00593  -0.00885  -2.08292
   D72       -0.10040   0.00012   0.00718   0.06790   0.07842  -0.02198
   D73        3.08347  -0.00014   0.00545   0.06470   0.07262  -3.12710
   D74        2.72729   0.00013   0.01089   0.00901   0.01971   2.74700
   D75        1.67378   0.00027   0.01725  -0.13342  -0.10616   1.56762
   D76       -0.51495   0.00027   0.00566  -0.05060  -0.04837  -0.56332
   D77       -1.79862   0.00030   0.00893  -0.04180  -0.03147  -1.83009
   D78       -1.75116  -0.00061  -0.02477  -0.05484  -0.08023  -1.83138
   D79        1.34772  -0.00035  -0.02300  -0.05149  -0.07425   1.27348
   D80        0.34695  -0.00057  -0.02081  -0.04746  -0.06868   0.27827
   D81       -2.83736  -0.00031  -0.01905  -0.04411  -0.06270  -2.90006
   D82        2.43909  -0.00047  -0.02285  -0.05242  -0.07613   2.36296
   D83       -0.74522  -0.00021  -0.02108  -0.04907  -0.07015  -0.81536
   D84       -2.06719   0.00028  -0.02375  -0.12860  -0.14616  -2.21336
   D85        2.52390  -0.00011   0.02834   0.07112   0.09741   2.62131
   D86       -1.59218   0.00020  -0.01525   0.12275   0.10888  -1.48330
   D87       -1.79801   0.00022  -0.01432   0.19478   0.18193  -1.61609
   D88        1.32097  -0.00010  -0.01224   0.01680   0.00310   1.32407
   D89        3.08096   0.00010  -0.01190   0.06616   0.05558   3.13653
   D90       -3.08374  -0.00017  -0.00665  -0.02859  -0.03488  -3.11862
   D91        0.09955  -0.00044  -0.00849  -0.03189  -0.04074   0.05881
         Item               Value     Threshold  Converged?
 Maximum Force            0.000772     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     0.719033     0.001800     NO 
 RMS     Displacement     0.125069     0.001200     NO 
 Predicted change in Energy=-4.386096D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 04:50:17 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.946536    4.929154    1.239408
      2          6           0       -9.205735    4.375024    0.030359
      3          1           0      -10.687536    4.205409    1.559899
      4          1           0      -10.481228    5.844538    1.005478
      5          1           0       -9.267036    5.121902    2.064541
      6          6           0       -8.125544    5.291800   -0.522032
      7          8           0       -7.072717    4.832798   -0.939133
      8          8           0       -8.324777    6.575963   -0.591919
      9          1           0       -9.181193    6.853713   -0.258018
     10          7           0       -8.568217    3.071040    0.289421
     11          1           0       -9.900839    4.232707   -0.795362
     12          1           0       -8.195942    3.053474    1.230998
     13          1           0       -9.262873    2.340200    0.244931
     14          1           0       -4.971319   -0.362974    1.040742
     15          1           0       -6.969625    0.398060    0.008029
     16          6           0       -4.548361    0.505238    0.546734
     17          7           0       -6.584320    0.831474   -0.818347
     18          1           0       -4.774160    1.391844    1.131076
     19          8           0       -5.153079    2.828908   -1.748073
     20          6           0       -5.131643    0.613521   -0.861309
     21          1           0       -3.472528    0.376886    0.509668
     22          1           0       -7.037082    0.389727   -1.607908
     23          6           0       -4.524186    1.797907   -1.580003
     24          8           0       -3.291514    1.737072   -1.994878
     25          1           0       -4.899829   -0.291021   -1.416965
     26          1           0       -2.872348    0.886506   -1.843546
     27         29           0       -7.042021    2.820277   -1.043933
     28         17           0       -8.349432    2.601603   -3.097147
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522381   0.000000
     3  H    1.084252   2.136351   0.000000
     4  H    1.085609   2.176514   1.742610   0.000000
     5  H    1.086148   2.167829   1.764212   1.765809   0.000000
     6  C    2.559335   1.520667   3.475412   2.861478   2.832354
     7  O    3.607514   2.387307   4.439110   4.052540   3.731042
     8  O    2.948871   2.451010   3.979004   2.781535   3.171581
     9  H    2.555770   2.495528   3.547873   2.074837   2.898417
    10  N    2.500965   1.474421   2.718901   3.444509   2.800970
    11  H    2.151143   1.088687   2.483323   2.485534   3.061278
    12  H    2.565701   2.051270   2.764628   3.614336   2.473950
    13  H    2.856407   2.046904   2.690317   3.787243   3.323983
    14  H    7.266283   6.434265   7.335856   8.300213   7.041676
    15  H    5.559595   4.562557   5.543200   6.556705   5.641101
    16  C    7.013638   6.077254   7.239284   7.994841   6.773715
    17  N    5.685933   4.488748   5.820298   6.606288   5.823725
    18  H    6.267198   5.454337   6.562625   7.239674   5.913596
    19  O    6.026052   4.687997   6.593000   6.713065   6.059578
    20  C    6.798595   5.616245   7.044988   7.711453   6.781414
    21  H    7.947857   7.006033   8.235102   8.902972   7.649125
    22  H    6.097420   4.823854   6.157942   6.960381   6.391640
    23  C    6.866998   5.581371   7.324066   7.651555   6.842972
    24  O    8.058492   6.785159   8.569146   8.807122   7.977644
    25  H    7.731480   6.512107   7.910572   8.640910   7.777732
    26  H    8.711586   7.469475   9.147443   9.518092   8.608353
    27  Cu   4.254082   2.872803   4.689170   5.017408   4.462149
    28  Cl   5.174354   3.695886   5.452247   5.647364   5.816952
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.221925   0.000000
     8  O    1.301404   2.174129   0.000000
     9  H    1.903593   2.998947   0.960251   0.000000
    10  N    2.405451   2.617185   3.622224   3.870923   0.000000
    11  H    2.085200   2.894659   2.831291   2.770613   2.074152
    12  H    2.843972   3.022763   3.968318   4.198773   1.012652
    13  H    3.254796   3.523044   4.418374   4.542183   1.009284
    14  H    6.660921   5.944058   7.877824   8.455198   5.029374
    15  H    5.056264   4.535928   6.353177   6.829148   3.127219
    16  C    6.070394   5.225701   7.239582   7.900246   4.775855
    17  N    4.728391   4.032830   6.006631   6.582178   3.190400
    18  H    5.401314   4.627018   6.515419   7.154266   4.233550
    19  O    4.050255   2.890497   5.043490   5.886002   3.984116
    20  C    5.564607   4.645011   6.769003   7.463431   4.378770
    21  H    6.846265   5.908937   7.948985   8.667611   5.768277
    22  H    5.137529   4.493263   6.399993   6.942804   3.624041
    23  C    5.127999   4.014510   6.184709   6.999752   4.633552
    24  O    6.178447   4.999561   7.121580   7.992809   5.902633
    25  H    6.509534   5.585990   7.717930   8.409545   5.260444
    26  H    6.982054   5.833891   7.979065   8.827399   6.462558
    27  Cu   2.748605   2.015481   3.994366   4.632744   2.042055
    28  Cl   3.730751   3.356376   4.698118   5.180050   3.425942
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.898862   0.000000
    13  H    2.251843   1.618465   0.000000
    14  H    6.985108   4.701756   5.133995   0.000000
    15  H    4.893053   3.170289   3.014468   2.374636   0.000000
    16  C    6.659149   4.501841   5.068017   1.084772   2.482783
    17  N    4.750601   3.425555   3.252916   2.735817   1.009557
    18  H    6.169643   3.805206   4.672598   1.768168   2.658742
    19  O    5.041779   4.264307   4.593617   4.242480   3.506103
    20  C    5.987328   4.440840   4.612186   2.144072   2.044591
    21  H    7.608787   5.476776   6.119868   1.753797   3.532956
    22  H    4.861053   4.061760   3.491634   3.442279   1.617366
    23  C    5.954184   4.791657   5.106822   3.426024   3.234438
    24  O    7.165905   6.016029   6.406063   4.055481   4.396941
    25  H    6.772045   5.390892   5.359233   2.459800   2.605666
    26  H    7.854644   6.518376   6.878501   3.779682   4.522675
    27  Cu   3.198372   2.561489   2.612246   4.332062   2.641780
    28  Cl   3.219562   4.354376   3.474507   6.109214   4.049887
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.472854   0.000000
    18  H    1.085592   2.718629   0.000000
    19  O    3.321335   2.627277   3.240098   0.000000
    20  C    1.527917   1.469565   2.168682   2.386368   0.000000
    21  H    1.084096   3.413726   1.763670   3.732835   2.165233
    22  H    3.293867   1.011701   3.691488   3.085242   2.058687
    23  C    2.488893   2.399639   2.752694   1.219310   1.512711
    24  O    3.091419   3.612050   3.476925   2.172197   2.435861
    25  H    2.147947   2.110888   3.056197   3.147653   1.086594
    26  H    2.944116   3.851337   3.566599   2.997294   2.478653
    27  Cu   3.756058   2.053221   3.451706   2.015934   2.924495
    28  Cl   5.667518   3.382589   5.667800   3.476829   4.393815
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.146123   0.000000
    23  C    2.737153   2.880694   0.000000
    24  O    2.855805   3.999295   1.302037   0.000000
    25  H    2.489016   2.251161   2.128687   2.652135   0.000000
    26  H    2.481440   4.200871   1.904908   0.960242   2.383111
    27  Cu   4.596206   2.495129   2.769857   4.017951   3.795828
    28  Cl   6.460857   2.971951   4.192871   5.248328   4.805210
                   26         27         28
    26  H    0.000000
    27  Cu   4.665300   0.000000
    28  Cl   5.874651   2.443938   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.86D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.828554    1.571101   -0.401600
      2          6           0        2.715483    0.532806   -0.375926
      3          1           0        3.958467    1.922300   -1.419139
      4          1           0        4.781121    1.155309   -0.088104
      5          1           0        3.591359    2.419964    0.233135
      6          6           0        2.421562   -0.042720    1.000595
      7          8           0        1.273649   -0.285529    1.341829
      8          8           0        3.394348   -0.319193    1.819681
      9          1           0        4.264849   -0.112937    1.470731
     10          7           0        1.437775    1.040241   -0.908739
     11          1           0        2.996995   -0.325533   -0.983581
     12          1           0        1.310194    2.005346   -0.629884
     13          1           0        1.467163    1.037564   -1.917591
     14          1           0       -3.333027    2.627501   -1.029798
     15          1           0       -1.534217    1.308366   -1.844083
     16          6           0       -3.162974    2.053911   -0.124919
     17          7           0       -1.675976    0.467835   -1.303142
     18          1           0       -2.319279    2.477426    0.411108
     19          8           0       -1.588465   -0.604481    1.093745
     20          6           0       -2.899064    0.596099   -0.498639
     21          1           0       -4.048105    2.138877    0.495232
     22          1           0       -1.762721   -0.287798   -1.970250
     23          6           0       -2.697169   -0.227558    0.754007
     24          8           0       -3.718011   -0.509522    1.511422
     25          1           0       -3.754054    0.204035   -1.042664
     26          1           0       -4.556876   -0.195591    1.165275
     27         29           0       -0.078991   -0.090105   -0.139501
     28         17           0        0.397985   -2.204138   -1.269189
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8406033      0.3120163      0.3020852
 Leave Link  202 at Tue Jul 27 04:50:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.6499804028 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2206
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-07
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     152
 GePol: Fraction of low-weight points (<1% of avg)   =       6.89%
 GePol: Cavity surface area                          =    295.842 Ang**2
 GePol: Cavity volume                                =    305.447 Ang**3
 Leave Link  301 at Tue Jul 27 04:50:17 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.41D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.08D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 04:50:17 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 04:50:17 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995100   -0.098344   -0.000319   -0.010204 Ang= -11.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7526 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04830118068    
 Leave Link  401 at Tue Jul 27 04:50:20 2021, MaxMem=  4294967296 cpu:        40.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14599308.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.77D-15 for   2198.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.35D-15 for   1223    616.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.77D-15 for   2198.
 Iteration    1 A^-1*A deviation from orthogonality  is 6.21D-10 for   1864   1849.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.00D-15 for    126.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.69D-15 for   1223    616.
 Iteration    2 A^-1*A deviation from unit magnitude is 9.99D-16 for   1075.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.45D-16 for   2182   2110.
 E= -2747.54044107999    
 DIIS: error= 7.31D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.54044107999     IErMin= 1 ErrMin= 7.31D-03
 ErrMax= 7.31D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-01 BMatP= 1.88D-01
 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.31D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.444 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 GapD=    0.444 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=5.18D-03 MaxDP=7.66D-01              OVMax= 3.60D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.55D-03    CP:  9.68D-01
 E= -2747.58224989719     Delta-E=       -0.041808817195 Rises=F Damp=F
 DIIS: error= 7.99D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58224989719     IErMin= 2 ErrMin= 7.99D-04
 ErrMax= 7.99D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-03 BMatP= 1.88D-01
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.99D-03
 Coeff-Com: -0.751D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.745D-01 0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=1.31D-03 MaxDP=1.63D-01 DE=-4.18D-02 OVMax= 9.55D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.19D-03    CP:  9.65D-01  1.11D+00
 E= -2747.58395174421     Delta-E=       -0.001701847027 Rises=F Damp=F
 DIIS: error= 2.15D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58395174421     IErMin= 3 ErrMin= 2.15D-04
 ErrMax= 2.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-04 BMatP= 2.96D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.15D-03
 Coeff-Com: -0.120D-01 0.350D-01 0.977D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.119D-01 0.349D-01 0.977D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.16D-04 MaxDP=3.27D-02 DE=-1.70D-03 OVMax= 3.53D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.59D-04    CP:  9.64D-01  1.12D+00  8.87D-01
 E= -2747.58402741446     Delta-E=       -0.000075670247 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58402741446     IErMin= 4 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-04 BMatP= 2.59D-04
 IDIUse=3 WtCom= 4.06D-01 WtEn= 5.94D-01
 Coeff-Com:  0.156D-02-0.106D+00 0.589D+00 0.515D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.634D-03-0.431D-01 0.240D+00 0.803D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=3.31D-04 MaxDP=3.43D-02 DE=-7.57D-05 OVMax= 2.71D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.29D-04    CP:  9.66D-01  1.12D+00  1.05D+00  3.52D-01
 E= -2747.58406209130     Delta-E=       -0.000034676835 Rises=F Damp=F
 DIIS: error= 2.11D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58406209130     IErMin= 5 ErrMin= 2.11D-04
 ErrMax= 2.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-04 BMatP= 2.59D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.11D-03
 Coeff-Com:  0.116D-02-0.278D-01-0.271D-02 0.492D+00 0.537D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.275D+00 0.725D+00
 Coeff:      0.116D-02-0.277D-01-0.271D-02 0.491D+00 0.538D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.85D-04 MaxDP=2.83D-02 DE=-3.47D-05 OVMax= 1.54D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.26D-05    CP:  9.64D-01  1.13D+00  1.01D+00  7.53D-01  6.09D-01
 E= -2747.58410694459     Delta-E=       -0.000044853297 Rises=F Damp=F
 DIIS: error= 1.01D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58410694459     IErMin= 6 ErrMin= 1.01D-04
 ErrMax= 1.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.50D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
 Coeff-Com: -0.310D-04 0.219D-01-0.181D+00 0.279D-01 0.206D+00 0.925D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.310D-04 0.219D-01-0.181D+00 0.279D-01 0.206D+00 0.925D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.15D-05 MaxDP=6.15D-03 DE=-4.49D-05 OVMax= 2.50D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.28D-05    CP:  9.65D-01  1.13D+00  1.01D+00  7.56D-01  8.66D-01
                    CP:  1.67D+00
 E= -2747.58412663939     Delta-E=       -0.000019694799 Rises=F Damp=F
 DIIS: error= 8.85D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58412663939     IErMin= 7 ErrMin= 8.85D-05
 ErrMax= 8.85D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-06 BMatP= 1.12D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.753D-03 0.275D-01-0.733D-01-0.308D+00-0.261D+00 0.376D+00
 Coeff-Com:  0.124D+01
 Coeff:     -0.753D-03 0.275D-01-0.733D-01-0.308D+00-0.261D+00 0.376D+00
 Coeff:      0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.67D-05 MaxDP=8.82D-03 DE=-1.97D-05 OVMax= 3.82D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  9.64D-01  1.13D+00  1.00D+00  8.54D-01  1.14D+00
                    CP:  2.90D+00  1.73D+00
 E= -2747.58415197523     Delta-E=       -0.000025335835 Rises=F Damp=F
 DIIS: error= 7.22D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58415197523     IErMin= 8 ErrMin= 7.22D-05
 ErrMax= 7.22D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-06 BMatP= 8.11D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.255D-03-0.150D-01 0.186D+00-0.156D+00-0.344D+00-0.962D+00
 Coeff-Com:  0.506D+00 0.179D+01
 Coeff:     -0.255D-03-0.150D-01 0.186D+00-0.156D+00-0.344D+00-0.962D+00
 Coeff:      0.506D+00 0.179D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.38D-04 MaxDP=1.63D-02 DE=-2.53D-05 OVMax= 6.91D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.45D-05    CP:  9.64D-01  1.14D+00  1.01D+00  9.57D-01  1.67D+00
                    CP:  3.00D+00  3.00D+00  2.32D+00
 E= -2747.58418493340     Delta-E=       -0.000032958171 Rises=F Damp=F
 DIIS: error= 3.92D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58418493340     IErMin= 9 ErrMin= 3.92D-05
 ErrMax= 3.92D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.23D-06 BMatP= 5.38D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.494D-03-0.306D-01 0.155D+00 0.168D+00 0.342D-01-0.798D+00
 Coeff-Com: -0.726D+00 0.913D+00 0.128D+01
 Coeff:      0.494D-03-0.306D-01 0.155D+00 0.168D+00 0.342D-01-0.798D+00
 Coeff:     -0.726D+00 0.913D+00 0.128D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=1.53D-02 DE=-3.30D-05 OVMax= 6.41D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.12D-05    CP:  9.64D-01  1.14D+00  1.03D+00  1.05D+00  2.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.07D+00
 E= -2747.58419933364     Delta-E=       -0.000014400239 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58419933364     IErMin=10 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-07 BMatP= 2.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-03-0.460D-02 0.719D-03 0.696D-01 0.763D-01 0.121D-02
 Coeff-Com: -0.264D+00-0.147D+00 0.310D+00 0.957D+00
 Coeff:      0.174D-03-0.460D-02 0.719D-03 0.696D-01 0.763D-01 0.121D-02
 Coeff:     -0.264D+00-0.147D+00 0.310D+00 0.957D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.08D-05 MaxDP=3.59D-03 DE=-1.44D-05 OVMax= 1.48D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.06D-05    CP:  9.64D-01  1.14D+00  1.03D+00  1.08D+00  2.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.29D+00  1.28D+00
 E= -2747.58420053597     Delta-E=       -0.000001202330 Rises=F Damp=F
 DIIS: error= 1.14D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58420053597     IErMin=10 ErrMin= 1.10D-05
 ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-07 BMatP= 3.92D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.455D-04 0.473D-02-0.311D-01-0.116D-01 0.209D-01 0.141D+00
 Coeff-Com:  0.947D-01-0.253D+00-0.160D+00 0.297D+00 0.896D+00
 Coeff:     -0.455D-04 0.473D-02-0.311D-01-0.116D-01 0.209D-01 0.141D+00
 Coeff:      0.947D-01-0.253D+00-0.160D+00 0.297D+00 0.896D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.28D-05 MaxDP=1.82D-03 DE=-1.20D-06 OVMax= 5.49D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.01D-06    CP:  9.64D-01  1.14D+00  1.03D+00  1.09D+00  2.24D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.35D+00  1.40D+00
                    CP:  1.58D+00
 E= -2747.58420089690     Delta-E=       -0.000000360933 Rises=F Damp=F
 DIIS: error= 1.07D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58420089690     IErMin=12 ErrMin= 1.07D-05
 ErrMax= 1.07D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-04 0.351D-03 0.450D-02-0.130D-01-0.177D-01-0.402D-01
 Coeff-Com:  0.695D-01 0.569D-01-0.445D-01-0.266D+00-0.513D-01 0.130D+01
 Coeff:     -0.321D-04 0.351D-03 0.450D-02-0.130D-01-0.177D-01-0.402D-01
 Coeff:      0.695D-01 0.569D-01-0.445D-01-0.266D+00-0.513D-01 0.130D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.46D-06 MaxDP=8.61D-04 DE=-3.61D-07 OVMax= 4.25D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  9.65D-01  1.14D+00  1.03D+00  1.08D+00  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.39D+00  1.48D+00
                    CP:  1.93D+00  1.96D+00
 E= -2747.58420119956     Delta-E=       -0.000000302659 Rises=F Damp=F
 DIIS: error= 9.17D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58420119956     IErMin=13 ErrMin= 9.17D-06
 ErrMax= 9.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-08 BMatP= 1.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-04-0.278D-02 0.194D-01 0.431D-02-0.179D-01-0.789D-01
 Coeff-Com: -0.624D-01 0.174D+00 0.866D-01-0.221D+00-0.649D+00 0.405D-01
 Coeff-Com:  0.171D+01
 Coeff:      0.198D-04-0.278D-02 0.194D-01 0.431D-02-0.179D-01-0.789D-01
 Coeff:     -0.624D-01 0.174D+00 0.866D-01-0.221D+00-0.649D+00 0.405D-01
 Coeff:      0.171D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-05 MaxDP=1.24D-03 DE=-3.03D-07 OVMax= 6.34D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.07D-06    CP:  9.65D-01  1.14D+00  1.03D+00  1.08D+00  2.27D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00  1.59D+00
                    CP:  2.30D+00  3.00D+00  2.96D+00
 E= -2747.58420159978     Delta-E=       -0.000000400223 Rises=F Damp=F
 DIIS: error= 6.79D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58420159978     IErMin=14 ErrMin= 6.79D-06
 ErrMax= 6.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.29D-08 BMatP= 8.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-04-0.165D-02 0.471D-02 0.135D-01 0.579D-02 0.269D-01
 Coeff-Com: -0.125D+00 0.393D-01 0.819D-01 0.159D+00-0.366D+00-0.166D+01
 Coeff-Com:  0.115D+01 0.168D+01
 Coeff:      0.443D-04-0.165D-02 0.471D-02 0.135D-01 0.579D-02 0.269D-01
 Coeff:     -0.125D+00 0.393D-01 0.819D-01 0.159D+00-0.366D+00-0.166D+01
 Coeff:      0.115D+01 0.168D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.95D-05 MaxDP=2.27D-03 DE=-4.00D-07 OVMax= 1.13D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.37D-05    CP:  9.65D-01  1.14D+00  1.03D+00  1.09D+00  2.30D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.48D+00  1.76D+00
                    CP:  2.83D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58420202797     Delta-E=       -0.000000428187 Rises=F Damp=F
 DIIS: error= 2.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58420202797     IErMin=15 ErrMin= 2.67D-06
 ErrMax= 2.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-08 BMatP= 5.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-05 0.858D-03-0.745D-02 0.825D-03 0.786D-02 0.546D-01
 Coeff-Com: -0.196D-01-0.592D-01-0.177D-01 0.139D+00 0.159D+00-0.636D+00
 Coeff-Com: -0.321D+00 0.672D+00 0.103D+01
 Coeff:      0.122D-05 0.858D-03-0.745D-02 0.825D-03 0.786D-02 0.546D-01
 Coeff:     -0.196D-01-0.592D-01-0.177D-01 0.139D+00 0.159D+00-0.636D+00
 Coeff:     -0.321D+00 0.672D+00 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.54D-06 MaxDP=1.06D-03 DE=-4.28D-07 OVMax= 5.19D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.15D-06    CP:  9.65D-01  1.14D+00  1.03D+00  1.09D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.83D+00
                    CP:  2.97D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
 E= -2747.58420209992     Delta-E=       -0.000000071950 Rises=F Damp=F
 DIIS: error= 9.36D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58420209992     IErMin=16 ErrMin= 9.36D-07
 ErrMax= 9.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 1.36D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.967D-05 0.759D-03-0.429D-02-0.301D-02 0.123D-02 0.211D-01
 Coeff-Com:  0.163D-01-0.332D-01-0.283D-01 0.280D-01 0.164D+00 0.105D+00
 Coeff-Com: -0.413D+00-0.955D-01 0.429D+00 0.812D+00
 Coeff:     -0.967D-05 0.759D-03-0.429D-02-0.301D-02 0.123D-02 0.211D-01
 Coeff:      0.163D-01-0.332D-01-0.283D-01 0.280D-01 0.164D+00 0.105D+00
 Coeff:     -0.413D+00-0.955D-01 0.429D+00 0.812D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=3.05D-04 DE=-7.20D-08 OVMax= 1.32D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.28D-07    CP:  9.65D-01  1.14D+00  1.03D+00  1.09D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.85D+00
                    CP:  2.94D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.33D+00
 E= -2747.58420210562     Delta-E=       -0.000000005701 Rises=F Damp=F
 DIIS: error= 3.74D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58420210562     IErMin=17 ErrMin= 3.74D-07
 ErrMax= 3.74D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-10 BMatP= 3.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-05 0.100D-04 0.448D-03-0.103D-02-0.175D-02-0.442D-02
 Coeff-Com:  0.632D-02 0.449D-02-0.440D-02-0.188D-01 0.209D-01 0.179D+00
 Coeff-Com: -0.662D-01-0.190D+00-0.103D+00 0.271D+00 0.907D+00
 Coeff:     -0.193D-05 0.100D-04 0.448D-03-0.103D-02-0.175D-02-0.442D-02
 Coeff:      0.632D-02 0.449D-02-0.440D-02-0.188D-01 0.209D-01 0.179D+00
 Coeff:     -0.662D-01-0.190D+00-0.103D+00 0.271D+00 0.907D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.12D-06 MaxDP=1.94D-04 DE=-5.70D-09 OVMax= 3.69D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.08D-07    CP:  9.65D-01  1.14D+00  1.03D+00  1.09D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.52D+00  1.85D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  1.75D+00
                    CP:  1.45D+00  1.53D+00
 E= -2747.58420210636     Delta-E=       -0.000000000740 Rises=F Damp=F
 DIIS: error= 1.57D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58420210636     IErMin=18 ErrMin= 1.57D-07
 ErrMax= 1.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 7.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.161D-05-0.172D-03 0.110D-02 0.387D-03-0.803D-03-0.492D-02
 Coeff-Com: -0.319D-02 0.895D-02 0.537D-02-0.107D-01-0.346D-01 0.232D-02
 Coeff-Com:  0.858D-01-0.296D-02-0.116D+00-0.152D+00 0.140D+00 0.108D+01
 Coeff:      0.161D-05-0.172D-03 0.110D-02 0.387D-03-0.803D-03-0.492D-02
 Coeff:     -0.319D-02 0.895D-02 0.537D-02-0.107D-01-0.346D-01 0.232D-02
 Coeff:      0.858D-01-0.296D-02-0.116D+00-0.152D+00 0.140D+00 0.108D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.99D-07 MaxDP=6.38D-05 DE=-7.40D-10 OVMax= 1.08D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.55D-07    CP:  9.65D-01  1.14D+00  1.03D+00  1.09D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.85D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.47D+00  1.71D+00  1.27D+00
 E= -2747.58420210653     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58420210653     IErMin=19 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-11 BMatP= 1.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.503D-06-0.280D-04 0.123D-03 0.191D-03 0.112D-03-0.138D-03
 Coeff-Com: -0.136D-02 0.860D-03 0.153D-02 0.293D-03-0.984D-02-0.296D-01
 Coeff-Com:  0.246D-01 0.333D-01 0.196D-02-0.653D-01-0.134D+00 0.136D+00
 Coeff-Com:  0.104D+01
 Coeff:      0.503D-06-0.280D-04 0.123D-03 0.191D-03 0.112D-03-0.138D-03
 Coeff:     -0.136D-02 0.860D-03 0.153D-02 0.293D-03-0.984D-02-0.296D-01
 Coeff:      0.246D-01 0.333D-01 0.196D-02-0.653D-01-0.134D+00 0.136D+00
 Coeff:      0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.13D-07 MaxDP=1.36D-05 DE=-1.73D-10 OVMax= 3.38D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.79D-08    CP:  9.65D-01  1.14D+00  1.03D+00  1.09D+00  2.31D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.53D+00  1.85D+00
                    CP:  2.91D+00  3.00D+00  3.00D+00  3.00D+00  1.77D+00
                    CP:  1.47D+00  1.68D+00  1.31D+00  1.41D+00
 E= -2747.58420210661     Delta-E=       -0.000000000080 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58420210661     IErMin=20 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 3.02D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-06 0.470D-04-0.317D-03-0.592D-04 0.311D-03 0.115D-02
 Coeff-Com:  0.105D-02-0.276D-02-0.126D-02 0.327D-02 0.100D-01-0.616D-03
 Coeff-Com: -0.246D-01-0.537D-03 0.330D-01 0.465D-01-0.326D-01-0.325D+00
 Coeff-Com: -0.726D-01 0.137D+01
 Coeff:     -0.398D-06 0.470D-04-0.317D-03-0.592D-04 0.311D-03 0.115D-02
 Coeff:      0.105D-02-0.276D-02-0.126D-02 0.327D-02 0.100D-01-0.616D-03
 Coeff:     -0.246D-01-0.537D-03 0.330D-01 0.465D-01-0.326D-01-0.325D+00
 Coeff:     -0.726D-01 0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.14D-07 MaxDP=2.55D-05 DE=-8.00D-11 OVMax= 3.10D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58420210669     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 9.72D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58420210669     IErMin=20 ErrMin= 9.72D-08
 ErrMax= 9.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-12 BMatP= 1.37D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-05 0.918D-05 0.916D-05-0.885D-05-0.279D-03 0.219D-03
 Coeff-Com: -0.200D-04-0.381D-04 0.195D-04 0.215D-02 0.941D-02-0.506D-02
 Coeff-Com: -0.119D-01-0.485D-02 0.180D-01 0.534D-01-0.153D-01-0.398D+00
 Coeff-Com: -0.110D+00 0.146D+01
 Coeff:     -0.212D-05 0.918D-05 0.916D-05-0.885D-05-0.279D-03 0.219D-03
 Coeff:     -0.200D-04-0.381D-04 0.195D-04 0.215D-02 0.941D-02-0.506D-02
 Coeff:     -0.119D-01-0.485D-02 0.180D-01 0.534D-01-0.153D-01-0.398D+00
 Coeff:     -0.110D+00 0.146D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.37D-08 MaxDP=1.05D-05 DE=-8.09D-11 OVMax= 3.26D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.37D-08    CP:  1.00D+00
 E= -2747.58420210670     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 7.62D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58420210670     IErMin=20 ErrMin= 7.62D-08
 ErrMax= 7.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-12 BMatP= 6.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.245D-04-0.620D-04-0.131D-03 0.261D-03-0.346D-03 0.551D-03
 Coeff-Com: -0.756D-04-0.774D-03-0.284D-02-0.395D-02 0.877D-02 0.533D-02
 Coeff-Com: -0.824D-02-0.232D-01-0.106D-01 0.123D+00 0.176D+00-0.521D+00
 Coeff-Com: -0.469D+00 0.173D+01
 Coeff:      0.245D-04-0.620D-04-0.131D-03 0.261D-03-0.346D-03 0.551D-03
 Coeff:     -0.756D-04-0.774D-03-0.284D-02-0.395D-02 0.877D-02 0.533D-02
 Coeff:     -0.824D-02-0.232D-01-0.106D-01 0.123D+00 0.176D+00-0.521D+00
 Coeff:     -0.469D+00 0.173D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=8.13D-06 DE=-3.64D-12 OVMax= 3.51D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.30D-08    CP:  1.00D+00  1.64D+00
 E= -2747.58420210670     Delta-E=        0.000000000001 Rises=F Damp=F
 DIIS: error= 5.22D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58420210670     IErMin=20 ErrMin= 5.22D-08
 ErrMax= 5.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-12 BMatP= 3.76D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.330D-05-0.655D-05 0.293D-03-0.350D-03 0.117D-03 0.114D-03
 Coeff-Com: -0.908D-05-0.230D-02-0.902D-02 0.626D-02 0.108D-01 0.154D-02
 Coeff-Com: -0.199D-01-0.401D-01 0.450D-01 0.325D+00-0.756D-01-0.114D+01
 Coeff-Com:  0.518D+00 0.138D+01
 Coeff:     -0.330D-05-0.655D-05 0.293D-03-0.350D-03 0.117D-03 0.114D-03
 Coeff:     -0.908D-05-0.230D-02-0.902D-02 0.626D-02 0.108D-01 0.154D-02
 Coeff:     -0.199D-01-0.401D-01 0.450D-01 0.325D+00-0.756D-01-0.114D+01
 Coeff:      0.518D+00 0.138D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.75D-08 MaxDP=7.90D-06 DE= 9.09D-13 OVMax= 3.36D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.00D+00  2.18D+00  2.10D+00
 E= -2747.58420210667     Delta-E=        0.000000000023 Rises=F Damp=F
 DIIS: error= 2.98D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58420210670     IErMin=20 ErrMin= 2.98D-08
 ErrMax= 2.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-13 BMatP= 2.08D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.297D-04-0.196D-03 0.272D-03-0.209D-03 0.965D-04 0.181D-03
 Coeff-Com:  0.976D-03 0.424D-03-0.334D-02-0.762D-03 0.498D-02 0.870D-02
 Coeff-Com: -0.238D-02-0.597D-01-0.172D-01 0.298D+00-0.518D-01-0.947D+00
 Coeff-Com:  0.401D+00 0.137D+01
 Coeff:      0.297D-04-0.196D-03 0.272D-03-0.209D-03 0.965D-04 0.181D-03
 Coeff:      0.976D-03 0.424D-03-0.334D-02-0.762D-03 0.498D-02 0.870D-02
 Coeff:     -0.238D-02-0.597D-01-0.172D-01 0.298D+00-0.518D-01-0.947D+00
 Coeff:      0.401D+00 0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.88D-08 MaxDP=6.39D-06 DE= 2.27D-11 OVMax= 2.93D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.15D-08    CP:  1.00D+00  2.73D+00  2.86D+00  1.59D+00
 E= -2747.58420210671     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 9.82D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58420210671     IErMin=20 ErrMin= 9.82D-09
 ErrMax= 9.82D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-13 BMatP= 8.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.736D-04 0.123D-03-0.825D-04-0.255D-04 0.423D-04 0.783D-03
 Coeff-Com:  0.241D-02-0.218D-02-0.307D-02 0.441D-03 0.711D-02 0.108D-01
 Coeff-Com: -0.235D-01-0.957D-01 0.819D-01 0.318D+00-0.373D+00-0.315D+00
 Coeff-Com:  0.361D+00 0.103D+01
 Coeff:     -0.736D-04 0.123D-03-0.825D-04-0.255D-04 0.423D-04 0.783D-03
 Coeff:      0.241D-02-0.218D-02-0.307D-02 0.441D-03 0.711D-02 0.108D-01
 Coeff:     -0.235D-01-0.957D-01 0.819D-01 0.318D+00-0.373D+00-0.315D+00
 Coeff:      0.361D+00 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=2.11D-06 DE=-3.82D-11 OVMax= 9.56D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.21D-09    CP:  1.00D+00  2.94D+00  3.00D+00  1.77D+00  1.38D+00
 E= -2747.58420210672     Delta-E=       -0.000000000007 Rises=F Damp=F
 DIIS: error= 3.32D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58420210672     IErMin=20 ErrMin= 3.32D-09
 ErrMax= 3.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-14 BMatP= 2.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-04-0.610D-04-0.585D-04 0.505D-04 0.554D-03 0.124D-02
 Coeff-Com: -0.144D-02-0.136D-02 0.511D-03 0.301D-02 0.318D-02-0.110D-01
 Coeff-Com: -0.367D-01 0.247D-01 0.141D+00-0.744D-01-0.176D+00-0.384D-01
 Coeff-Com:  0.389D+00 0.775D+00
 Coeff:      0.518D-04-0.610D-04-0.585D-04 0.505D-04 0.554D-03 0.124D-02
 Coeff:     -0.144D-02-0.136D-02 0.511D-03 0.301D-02 0.318D-02-0.110D-01
 Coeff:     -0.367D-01 0.247D-01 0.141D+00-0.744D-01-0.176D+00-0.384D-01
 Coeff:      0.389D+00 0.775D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.77D-09 MaxDP=7.10D-07 DE=-7.28D-12 OVMax= 2.60D-07

 Error on total polarization charges =  0.01495
 SCF Done:  E(UBHandHLYP) =  -2747.58420211     A.U. after   26 cycles
            NFock= 26  Conv=0.58D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739139568052D+03 PE=-9.652392391095D+03 EE= 2.593018640534D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 04:54:12 2021, MaxMem=  4294967296 cpu:      3676.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16116837D+03


 **** Warning!!: The largest beta MO coefficient is  0.16784836D+03

 Leave Link  801 at Tue Jul 27 04:54:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 04:54:12 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 04:54:12 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     259
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 04:58:34 2021, MaxMem=  4294967296 cpu:      4174.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.68D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D+01 6.53D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.54D-01 6.66D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.95D-03 4.22D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.32D-05 6.81D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-07 3.94D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-09 3.43D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.64D-11 2.39D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D-13 1.93D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-15 2.12D-09.
      3 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.17D-15 5.36D-09.
      1 vectors produced by pass 11 Test12= 5.06D-14 1.15D-09 XBig12= 1.21D-15 2.67D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 5.33D-15
 Solved reduced A of dimension   631 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.12 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 05:16:05 2021, MaxMem=  4294967296 cpu:     16804.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     259
 Leave Link  701 at Tue Jul 27 05:16:14 2021, MaxMem=  4294967296 cpu:       136.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 05:16:14 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 05:19:43 2021, MaxMem=  4294967296 cpu:      3347.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-7.82204108D-01 6.11703914D+00-1.60440307D+00
 Polarizability= 1.82586053D+02-1.50178568D+00 1.43718398D+02
                -7.70390057D-01-4.14406957D+00 1.42070038D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000408301   -0.000016105    0.000069925
      2        6           0.000886805    0.000200812    0.000132354
      3        1          -0.000009601    0.000014566    0.000115552
      4        1          -0.000370822   -0.000062778    0.000166115
      5        1          -0.000281531    0.000198168   -0.000092108
      6        6           0.000514067   -0.003190644    0.000560675
      7        8          -0.002152324    0.002569362    0.000367480
      8        8           0.000126344   -0.001204364   -0.000466028
      9        1           0.000851683   -0.000226885    0.000261939
     10        7          -0.000349029    0.003611006   -0.000468688
     11        1           0.000152947   -0.000045816    0.000026110
     12        1           0.000055185   -0.000735593   -0.000280401
     13        1          -0.000203129   -0.000315738   -0.000574083
     14        1           0.000126351    0.000099879    0.000015097
     15        1          -0.000474682    0.000198095   -0.000008683
     16        6           0.000012869    0.000076316   -0.000229151
     17        7          -0.000315758    0.000059474    0.000984691
     18        1           0.000056700   -0.000017579   -0.000021416
     19        8           0.000616414    0.001214504   -0.000335192
     20        6          -0.000079408   -0.000568015   -0.000340389
     21        1           0.000020771   -0.000033692    0.000809978
     22        1           0.000292201    0.000136944    0.000089473
     23        6           0.000292373   -0.000431341    0.000551568
     24        8          -0.000231319    0.000411537   -0.000153400
     25        1           0.000239609    0.000137885   -0.000254524
     26        1          -0.000106289   -0.000245433   -0.000641745
     27       29           0.000012854   -0.001675260   -0.000123547
     28       17          -0.000091582   -0.000159304   -0.000161602
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003611006 RMS     0.000767028
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 05:19:43 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001759130 RMS     0.000365828
 Search for a local minimum.
 Step number  28 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .36583D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.21D-04 DEPred=-4.39D-04 R=-5.03D-01
 Trust test=-5.03D-01 RLast= 1.19D+00 DXMaxT set to 7.50D-01
 ITU= -1  0 -1  1  1  1  1  1  0 -1  1  1  0  0  0  0  1  0  0  0
 ITU=  0  0  0  0  0  0  1  0
     Eigenvalues ---   -0.00156   0.00022   0.00096   0.00161   0.00221
     Eigenvalues ---    0.00232   0.00287   0.00338   0.00528   0.00676
     Eigenvalues ---    0.00988   0.01146   0.01319   0.01401   0.01686
     Eigenvalues ---    0.01947   0.02343   0.02496   0.02811   0.03027
     Eigenvalues ---    0.03137   0.03831   0.03984   0.04221   0.04306
     Eigenvalues ---    0.04537   0.04689   0.04733   0.04756   0.04853
     Eigenvalues ---    0.04970   0.05263   0.05338   0.06060   0.06133
     Eigenvalues ---    0.07619   0.08915   0.11349   0.11788   0.12345
     Eigenvalues ---    0.12503   0.13329   0.13411   0.14506   0.14859
     Eigenvalues ---    0.15808   0.16657   0.16743   0.17007   0.17822
     Eigenvalues ---    0.18427   0.19100   0.21628   0.23095   0.24467
     Eigenvalues ---    0.27756   0.28793   0.31498   0.31967   0.32856
     Eigenvalues ---    0.35794   0.35988   0.36133   0.36202   0.36267
     Eigenvalues ---    0.36435   0.36899   0.37049   0.38281   0.44438
     Eigenvalues ---    0.46946   0.47995   0.48048   0.51822   0.55635
     Eigenvalues ---    0.55977   0.66613   0.83515
 Eigenvalue     1 is  -1.56D-03 should be greater than     0.000000 Eigenvector:
                          D40       D10       D44       D16       D21
   1                    0.22264  -0.22208   0.21020  -0.20936   0.19873
                          D41       D43       D42       D27       D11
   1                    0.19190   0.19142   0.18841   0.18655  -0.18222
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.59022737D-03 EMin=-1.56372416D-03
 I=     1 Eig=   -1.56D-03 Dot1=  1.19D-04
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.19D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.07D-05.
 Quintic linear search produced a step of -0.63569.
 Iteration  1 RMS(Cart)=  0.11820651 RMS(Int)=  0.00603953
 Iteration  2 RMS(Cart)=  0.01047127 RMS(Int)=  0.00131131
 Iteration  3 RMS(Cart)=  0.00003641 RMS(Int)=  0.00131106
 Iteration  4 RMS(Cart)=  0.00000004 RMS(Int)=  0.00131106
 ITry= 1 IFail=0 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87688   0.00037   0.00100   0.00214   0.00314   2.88002
    R2        2.04894   0.00002  -0.00001  -0.00050  -0.00051   2.04843
    R3        2.05150   0.00010   0.00035  -0.00398  -0.00363   2.04787
    R4        2.05252  -0.00021  -0.00047   0.00011  -0.00036   2.05216
    R5        2.87364  -0.00088  -0.00376  -0.00105  -0.00702   2.86662
    R6        2.78625  -0.00117  -0.00098  -0.00018  -0.00334   2.78291
    R7        2.05732  -0.00011  -0.00051  -0.00140  -0.00191   2.05541
    R8        2.30910  -0.00176  -0.00220  -0.00052  -0.00398   2.30512
    R9        2.45930  -0.00155  -0.00029   0.00195   0.00166   2.46096
   R10        5.19411  -0.00164   0.00708   0.00804   0.01863   5.21274
   R11        5.46225   0.00065  -0.02175   0.00910  -0.01682   5.44543
   R12        3.80871   0.00032  -0.00704   0.00029  -0.00536   3.80335
   R13        1.81461  -0.00074  -0.00094   0.00131   0.00037   1.81498
   R14        1.91364  -0.00023  -0.00110  -0.00045  -0.00156   1.91208
   R15        1.90727   0.00060   0.00007  -0.00010   0.00128   1.90855
   R16        3.85893  -0.00019  -0.00895   0.00082  -0.00760   3.85133
   R17        4.93643  -0.00022  -0.06240   0.00949  -0.05322   4.88321
   R18        2.04992  -0.00011  -0.00032   0.00028  -0.00004   2.04988
   R19        1.90779   0.00009   0.00027   0.00017   0.00043   1.90822
   R20        2.05147  -0.00004  -0.00019  -0.00006  -0.00025   2.05122
   R21        2.88734   0.00060   0.00099  -0.00032   0.00067   2.88801
   R22        2.04864  -0.00001  -0.00043  -0.00010  -0.00053   2.04811
   R23        2.77708   0.00035   0.00002  -0.00029   0.00000   2.77707
   R24        1.91184   0.00027  -0.00003   0.00008  -0.00042   1.91142
   R25        2.30416   0.00035   0.00088  -0.00013   0.00135   2.30551
   R26        3.80956   0.00023  -0.01137   0.00903  -0.00010   3.80946
   R27        2.85861   0.00024   0.00034   0.00007   0.00155   2.86016
   R28        2.05336   0.00007  -0.00013   0.00050   0.00037   2.05373
   R29        4.71511  -0.00031   0.00287  -0.00198   0.00056   4.71567
   R30        2.46049  -0.00008  -0.00076   0.00033  -0.00044   2.46005
   R31        1.81459   0.00008   0.00029  -0.00009   0.00020   1.81480
   R32        4.61837   0.00020   0.01879  -0.01494   0.00384   4.62222
    A1        1.90111   0.00001  -0.00125   0.00114  -0.00012   1.90099
    A2        1.95568   0.00030  -0.00011   0.00588   0.00576   1.96144
    A3        1.94282   0.00027   0.00168  -0.00890  -0.00722   1.93560
    A4        1.86495  -0.00024  -0.00139   0.00631   0.00490   1.86985
    A5        1.89806  -0.00012  -0.00004   0.00145   0.00141   1.89947
    A6        1.89884  -0.00024   0.00097  -0.00530  -0.00432   1.89452
    A7        1.99842   0.00029  -0.00017  -0.01811  -0.01639   1.98203
    A8        1.97444   0.00017  -0.00228  -0.01745  -0.01837   1.95607
    A9        1.91691  -0.00009  -0.00371   0.00818   0.00370   1.92062
   A10        1.86489  -0.00035   0.00485   0.00821   0.00894   1.87383
   A11        1.83054   0.00000  -0.00174   0.01156   0.01017   1.84071
   A12        1.86891  -0.00006   0.00345   0.01147   0.01566   1.88457
   A13        2.10548   0.00093   0.00507   0.00617   0.01075   2.11624
   A14        2.10093   0.00008  -0.00044  -0.00392  -0.00204   2.09890
   A15        1.37647   0.00041   0.00861   0.01425   0.02117   1.39764
   A16        2.07629  -0.00102  -0.00460  -0.00156  -0.00826   2.06803
   A17        2.78598  -0.00052   0.00267  -0.01466  -0.00915   2.77683
   A18        2.76024  -0.00046   0.01052   0.00571   0.01657   2.77682
   A19        1.98589  -0.00013   0.00083   0.00562   0.00645   1.99234
   A20        1.91523   0.00007   0.00309  -0.00789  -0.00408   1.91115
   A21        1.91248   0.00004  -0.00126   0.00122   0.00332   1.91580
   A22        1.89340   0.00024   0.01965   0.02362   0.04301   1.93641
   A23        1.85610   0.00017   0.00167  -0.00256  -0.00261   1.85349
   A24        1.90735  -0.00018   0.01524  -0.02220  -0.00718   1.90016
   A25        1.90438  -0.00002  -0.00109  -0.00012  -0.00121   1.90317
   A26        1.90450  -0.00006  -0.00081  -0.00085  -0.00166   1.90285
   A27        1.88362  -0.00048   0.00090   0.00029   0.00119   1.88481
   A28        1.93773  -0.00021  -0.00183  -0.00048  -0.00231   1.93542
   A29        1.89812  -0.00045  -0.00204  -0.00045  -0.00249   1.89563
   A30        1.93448   0.00120   0.00486   0.00161   0.00646   1.94095
   A31        1.91509   0.00051   0.00311  -0.00119   0.00243   1.91751
   A32        1.85518  -0.00011   0.00160  -0.00163   0.00008   1.85526
   A33        1.93351  -0.00027   0.00093   0.00229   0.00222   1.93573
   A34        2.01697   0.00002  -0.00165  -0.00367  -0.00628   2.01070
   A35        1.94006  -0.00047  -0.00357  -0.00229  -0.00629   1.93377
   A36        1.91773   0.00042  -0.00389   0.00346  -0.00099   1.91674
   A37        1.90796   0.00022   0.00244   0.00050   0.00315   1.91111
   A38        1.86996  -0.00016  -0.00140  -0.00040  -0.00077   1.86919
   A39        1.92762   0.00023   0.00316   0.00057   0.00360   1.93123
   A40        1.89985  -0.00024   0.00322  -0.00184   0.00131   1.90116
   A41        0.92623   0.00011  -0.00107  -0.00084  -0.00238   0.92385
   A42        2.11812  -0.00003  -0.00151   0.00175   0.00086   2.11898
   A43        2.07589  -0.00051  -0.00114   0.00090  -0.00037   2.07552
   A44        2.08861   0.00055   0.00252  -0.00257  -0.00055   2.08805
   A45        1.98716   0.00016   0.00144  -0.00177  -0.00033   1.98683
   A46        1.01335  -0.00028   0.00042   0.00189  -0.00119   1.01215
   A47        1.30407  -0.00011  -0.00275  -0.00568  -0.01122   1.29285
   A48        2.01734  -0.00002  -0.00633  -0.00098  -0.01160   2.00574
   A49        2.73790   0.00014   0.01362   0.00960   0.02665   2.76455
   A50        1.59989   0.00020   0.04319   0.00337   0.04635   1.64624
   A51        1.40204  -0.00038   0.00938   0.00036   0.00628   1.40832
   A52        1.71621  -0.00021  -0.00185  -0.00680  -0.01111   1.70511
   A53        2.96513   0.00012   0.03553  -0.01229   0.02370   2.98883
   A54        1.69600   0.00011   0.02746  -0.01070   0.01675   1.71275
   A55        2.75938  -0.00015   0.06853  -0.04403   0.02525   2.78463
   A56        1.84282   0.00030  -0.03135   0.01435  -0.01544   1.82738
   A57        1.73121   0.00011  -0.04082   0.02922  -0.01207   1.71913
   A58        1.50493   0.00013  -0.01999   0.01929  -0.00097   1.50396
   A59        1.51403  -0.00003  -0.08221   0.02453  -0.05797   1.45606
   A60        1.49409  -0.00005   0.00632  -0.00510   0.00214   1.49623
   A61        1.78053  -0.00001  -0.02930   0.01698  -0.01300   1.76753
   A62        1.29117  -0.00001   0.00533   0.00185   0.00782   1.29899
   A63        2.90374  -0.00002  -0.00901   0.00322  -0.00587   2.89787
   A64        3.32141  -0.00013  -0.00908  -0.00666  -0.02281   3.29859
   A65        3.56497   0.00005  -0.00104   0.01262   0.01201   3.57698
   A66        2.96106   0.00001   0.11082  -0.04480   0.06797   3.02903
    D1       -3.13679   0.00014   0.01298  -0.01381   0.00027  -3.13652
    D2       -0.99431   0.00004   0.01758  -0.03140  -0.01496  -1.00928
    D3        1.09265   0.00001   0.01790  -0.02260  -0.00465   1.08800
    D4        1.08678   0.00025   0.01556  -0.02588  -0.00923   1.07755
    D5       -3.05394   0.00015   0.02016  -0.04347  -0.02447  -3.07840
    D6       -0.96697   0.00013   0.02048  -0.03468  -0.01415  -0.98113
    D7       -1.04405   0.00016   0.01317  -0.01679  -0.00252  -1.04657
    D8        1.09843   0.00006   0.01777  -0.03438  -0.01776   1.08067
    D9       -3.09780   0.00003   0.01809  -0.02559  -0.00744  -3.10524
   D10        2.47586   0.00006  -0.00161  -0.13325  -0.13501   2.34086
   D11       -0.69947  -0.00005  -0.00063  -0.10933  -0.10900  -0.80846
   D12        2.56813   0.00012  -0.05076  -0.09368  -0.14480   2.42334
   D13        0.27520  -0.00010  -0.00233  -0.10409  -0.10669   0.16851
   D14       -2.90013  -0.00020  -0.00135  -0.08017  -0.08068  -2.98081
   D15        0.36747  -0.00003  -0.05148  -0.06452  -0.11648   0.25099
   D16       -1.70498   0.00012  -0.00749  -0.12562  -0.13300  -1.83798
   D17        1.40288   0.00001  -0.00651  -0.10170  -0.10699   1.29589
   D18       -1.61271   0.00018  -0.05664  -0.08604  -0.14279  -1.75550
   D19       -0.65616  -0.00015   0.10189   0.10186   0.20356  -0.45260
   D20        1.37574   0.00011   0.10496   0.09493   0.19997   1.57570
   D21       -2.73886  -0.00012   0.06877   0.11924   0.18842  -2.55044
   D22        1.55881   0.00007   0.10378   0.07249   0.17658   1.73539
   D23       -2.69248   0.00034   0.10684   0.06556   0.17299  -2.51949
   D24       -0.52390   0.00010   0.07065   0.08987   0.16145  -0.36245
   D25       -2.77047  -0.00011   0.10559   0.09455   0.19973  -2.57074
   D26       -0.73858   0.00016   0.10865   0.08762   0.19614  -0.54244
   D27        1.43001  -0.00008   0.07246   0.11193   0.18460   1.61460
   D28        0.13041  -0.00032  -0.10206  -0.03271  -0.13541  -0.00500
   D29       -2.97791  -0.00024  -0.10310  -0.05625  -0.16109  -3.13900
   D30        0.01537   0.00033   0.01478  -0.06130  -0.04656  -0.03119
   D31        3.12378   0.00026   0.01593  -0.03763  -0.02090   3.10288
   D32        2.79494   0.00033   0.15904  -0.09422   0.06407   2.85900
   D33       -0.29688   0.00005   0.04107   0.05248   0.09349  -0.20339
   D34       -0.05905   0.00017   0.06464   0.06046   0.12498   0.06593
   D35       -3.02011   0.00016  -0.04618   0.10526   0.05700  -2.96310
   D36        0.56182  -0.00023  -0.15313   0.08682  -0.06642   0.49540
   D37        1.44490   0.00007  -0.03387   0.08472   0.05039   1.49529
   D38       -3.12180   0.00001  -0.08495   0.08080  -0.00329  -3.12509
   D39       -2.88396   0.00013  -0.06138   0.08878   0.02820  -2.85577
   D40        0.43816   0.00012  -0.17220   0.13359  -0.03978   0.39838
   D41       -2.26310  -0.00027  -0.27915   0.11514  -0.16320  -2.42630
   D42       -1.38001   0.00003  -0.15989   0.11305  -0.04639  -1.42641
   D43       -0.12212   0.00003  -0.00785   0.11485   0.10504  -0.01708
   D44       -2.98615  -0.00048  -0.01575   0.12612   0.10949  -2.87666
   D45        0.31745   0.00004  -0.04212  -0.05294  -0.09618   0.22127
   D46        0.48457  -0.00004  -0.08386  -0.05422  -0.13901   0.34556
   D47        1.70073  -0.00061  -0.16601  -0.00204  -0.16548   1.53525
   D48       -2.51031  -0.00012  -0.11300  -0.04932  -0.16264  -2.67295
   D49       -1.18716  -0.00008  -0.11891  -0.03879  -0.15883  -1.34600
   D50       -1.77020  -0.00009  -0.06789  -0.04444  -0.11289  -1.88309
   D51       -1.60308  -0.00016  -0.10963  -0.04572  -0.15572  -1.75880
   D52       -0.38692  -0.00074  -0.19178   0.00646  -0.18219  -0.56911
   D53        1.68523  -0.00025  -0.13877  -0.04081  -0.17936   1.50587
   D54        3.00838  -0.00021  -0.14468  -0.03029  -0.17555   2.83283
   D55        1.10181   0.00001   0.01050  -0.00409   0.00611   1.10792
   D56       -3.11450  -0.00021   0.00416  -0.00380   0.00066  -3.11384
   D57       -1.03061  -0.00011   0.00723  -0.00364   0.00360  -1.02702
   D58       -0.99779   0.00021   0.01351  -0.00309   0.01011  -0.98768
   D59        1.06908  -0.00002   0.00717  -0.00281   0.00466   1.07375
   D60       -3.13022   0.00008   0.01024  -0.00265   0.00760  -3.12262
   D61       -3.10940   0.00011   0.01405  -0.00329   0.01045  -3.09894
   D62       -1.04253  -0.00011   0.00771  -0.00300   0.00501  -1.03752
   D63        1.04136  -0.00001   0.01078  -0.00285   0.00794   1.04930
   D64       -0.52215   0.00003  -0.01788  -0.00201  -0.01990  -0.54205
   D65       -2.61759  -0.00012  -0.01025  -0.00466  -0.01460  -2.63219
   D66        1.59884   0.00014  -0.01504  -0.00253  -0.01771   1.58113
   D67       -2.56518   0.00001  -0.02231  -0.00066  -0.02281  -2.58799
   D68        1.62256  -0.00013  -0.01469  -0.00330  -0.01751   1.60505
   D69       -0.44420   0.00012  -0.01948  -0.00117  -0.02062  -0.46482
   D70        2.12075  -0.00043   0.00040  -0.00102  -0.00011   2.12064
   D71       -2.08292  -0.00003   0.00562  -0.00217   0.00407  -2.07885
   D72       -0.02198  -0.00010  -0.04985   0.02396  -0.02630  -0.04827
   D73       -3.12710  -0.00038  -0.04616   0.02158  -0.02455   3.13153
   D74        2.74700  -0.00018  -0.01253  -0.03186  -0.04339   2.70361
   D75        1.56762   0.00057   0.06749  -0.05698   0.00609   1.57371
   D76       -0.56332   0.00002   0.03075  -0.02143   0.01003  -0.55329
   D77       -1.83009   0.00004   0.02000  -0.01958  -0.00041  -1.83049
   D78       -1.83138   0.00033   0.05100  -0.01128   0.03993  -1.79145
   D79        1.27348   0.00059   0.04720  -0.00881   0.03818   1.31166
   D80        0.27827  -0.00010   0.04366  -0.01229   0.03131   0.30958
   D81       -2.90006   0.00016   0.03986  -0.00982   0.02956  -2.87050
   D82        2.36296  -0.00005   0.04840  -0.01284   0.03588   2.39884
   D83       -0.81536   0.00022   0.04459  -0.01037   0.03413  -0.78123
   D84       -2.21336   0.00050   0.09292   0.02421   0.11556  -2.09779
   D85        2.62131   0.00025  -0.06192   0.00412  -0.05744   2.56387
   D86       -1.48330   0.00020  -0.06922   0.05538  -0.01532  -1.49862
   D87       -1.61609   0.00009  -0.11565   0.04736  -0.06877  -1.68486
   D88        1.32407   0.00016  -0.00197   0.00821   0.00707   1.33114
   D89        3.13653   0.00016  -0.03533   0.02739  -0.00837   3.12816
   D90       -3.11862   0.00070   0.02217  -0.00693   0.01505  -3.10358
   D91        0.05881   0.00043   0.02590  -0.00936   0.01673   0.07554
         Item               Value     Threshold  Converged?
 Maximum Force            0.001759     0.000450     NO 
 RMS     Force            0.000366     0.000300     NO 
 Maximum Displacement     0.582041     0.001800     NO 
 RMS     Displacement     0.119274     0.001200     NO 
 Predicted change in Energy=-3.613481D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 05:19:44 2021, MaxMem=  4294967296 cpu:        14.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.779598    4.882553    1.347179
      2          6           0       -9.231786    4.380539    0.016545
      3          1           0      -10.536174    4.190704    1.699258
      4          1           0      -10.251599    5.854054    1.258963
      5          1           0       -8.991011    4.947887    2.090928
      6          6           0       -8.154264    5.272240   -0.570782
      7          8           0       -7.121640    4.804403   -1.021080
      8          8           0       -8.320828    6.563192   -0.611256
      9          1           0       -9.168348    6.860931   -0.271379
     10          7           0       -8.668362    3.024359    0.126263
     11          1           0      -10.024825    4.355429   -0.727429
     12          1           0       -8.365814    2.860251    1.077753
     13          1           0       -9.386412    2.339829   -0.063071
     14          1           0       -5.018486   -0.246028    1.128683
     15          1           0       -6.996540    0.403760   -0.007208
     16          6           0       -4.600697    0.611143    0.611579
     17          7           0       -6.591123    0.822272   -0.831920
     18          1           0       -4.877660    1.515570    1.144053
     19          8           0       -5.166583    2.826260   -1.774935
     20          6           0       -5.133306    0.637181   -0.820643
     21          1           0       -3.521025    0.517706    0.626745
     22          1           0       -7.008677    0.351343   -1.623730
     23          6           0       -4.530654    1.805218   -1.571159
     24          8           0       -3.294304    1.742675   -1.973928
     25          1           0       -4.860151   -0.285334   -1.326076
     26          1           0       -2.873724    0.895843   -1.805830
     27         29           0       -7.073357    2.794845   -1.121481
     28         17           0       -8.294671    2.523924   -3.223332
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.524041   0.000000
     3  H    1.083983   2.137519   0.000000
     4  H    1.083689   2.180566   1.744011   0.000000
     5  H    1.085956   2.164006   1.764727   1.761359   0.000000
     6  C    2.544040   1.516950   3.463566   2.843464   2.808923
     7  O    3.560829   2.389360   4.408617   4.012108   3.633143
     8  O    2.964461   2.447029   3.984335   2.780013   3.218720
     9  H    2.628182   2.497853   3.589494   2.128188   3.044944
    10  N    2.485632   1.472654   2.706177   3.434650   2.768388
    11  H    2.154529   1.087676   2.485441   2.498611   3.059888
    12  H    2.482152   2.046300   2.620464   3.542863   2.403252
    13  H    2.934084   2.048109   2.802409   3.853064   3.405587
    14  H    7.001306   6.355618   7.103171   8.038249   6.609359
    15  H    5.444204   4.561980   5.457287   6.473353   5.387873
    16  C    6.753300   6.000783   7.016137   7.735626   6.345918
    17  N    5.603635   4.511570   5.772055   6.564275   5.596714
    18  H    5.950364   5.332705   6.283580   6.907595   5.440315
    19  O    5.937663   4.706491   6.539436   6.650523   5.837161
    20  C    6.656626   5.613480   6.940347   7.598517   6.476212
    21  H    7.664245   6.921461   7.990839   8.612603   7.189651
    22  H    6.085734   4.885400   6.182732   7.007588   6.233502
    23  C    6.748192   5.590503   7.242405   7.558563   6.571304
    24  O    7.933954   6.795146   8.481145   8.703963   7.697331
    25  H    7.619338   6.533315   7.836122   8.569844   7.491764
    26  H    8.574755   7.475903   9.047369   9.402652   8.308128
    27  Cu   4.216224   2.910042   4.679326   5.012633   4.316545
    28  Cl   5.353289   3.849936   5.659892   5.916950   5.882333
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219817   0.000000
     8  O    1.302282   2.167797   0.000000
     9  H    1.908389   2.996727   0.960446   0.000000
    10  N    2.408970   2.622461   3.631536   3.889395   0.000000
    11  H    2.089038   2.952337   2.791294   2.686834   2.083394
    12  H    2.929182   3.119743   4.070202   4.297634   1.011829
    13  H    3.221024   3.481537   4.390077   4.531149   1.009963
    14  H    6.570584   5.878061   7.765200   8.348078   5.002187
    15  H    5.035875   4.517659   6.329077   6.817741   3.111325
    16  C    5.979268   5.157922   7.124717   7.791207   4.754476
    17  N    4.723751   4.021766   5.999895   6.589515   3.175252
    18  H    5.271562   4.532072   6.357280   6.999025   4.204969
    19  O    4.044631   2.881596   5.026735   5.878212   3.989518
    20  C    5.538266   4.621622   6.732143   7.437629   4.369425
    21  H    6.745856   5.835712   7.817842   8.540222   5.747075
    22  H    5.161036   4.495074   6.429145   6.990549   3.600284
    23  C    5.113858   4.001363   6.158339   6.982683   4.635534
    24  O    6.168133   4.993055   7.096492   7.974937   5.910501
    25  H    6.504482   5.577883   7.706462   8.410830   5.250318
    26  H    6.968666   5.825587   7.950899   8.806765   6.468493
    27  Cu   2.758462   2.012644   4.002118   4.652388   2.038034
    28  Cl   3.822169   3.380311   4.810333   5.318549   3.407325
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.871681   0.000000
    13  H    2.216210   1.616768   0.000000
    14  H    7.048546   4.566856   5.213992   0.000000
    15  H    5.030399   3.014365   3.076194   2.371745   0.000000
    16  C    6.725607   4.410432   5.132891   1.084751   2.483137
    17  N    4.927923   3.309039   3.272270   2.731010   1.009785
    18  H    6.169323   3.738955   4.739767   1.767285   2.655405
    19  O    5.199821   4.286498   4.579743   4.229880   3.513133
    20  C    6.145000   4.358332   4.643473   2.143155   2.046413
    21  H    7.672113   5.400269   6.180513   1.754314   3.534697
    22  H    5.092466   3.928670   3.470353   3.448694   1.617417
    23  C    6.115666   4.778941   5.112585   3.425600   3.238923
    24  O    7.326674   6.023450   6.412624   4.068653   4.400822
    25  H    6.969141   5.287984   5.382723   2.460174   2.603541
    26  H    8.016853   6.506690   6.894738   3.809887   4.524909
    27  Cu   3.361824   2.551735   2.584085   4.304956   2.639090
    28  Cl   3.546459   4.314800   3.348587   6.111142   4.064934
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.467804   0.000000
    18  H    1.085460   2.705750   0.000000
    19  O    3.304909   2.633355   3.212768   0.000000
    20  C    1.528271   1.469563   2.167245   2.388273   0.000000
    21  H    1.083814   3.412618   1.761760   3.715556   2.169944
    22  H    3.295826   1.011479   3.682021   3.088914   2.060017
    23  C    2.488990   2.399623   2.752578   1.220023   1.513530
    24  O    3.109964   3.608370   3.504340   2.172369   2.436003
    25  H    2.150697   2.113586   3.056975   3.158701   1.086789
    26  H    2.984520   3.843562   3.619618   2.997444   2.478550
    27  Cu   3.726406   2.051205   3.404450   2.015881   2.917160
    28  Cl   5.657802   3.393604   5.636204   3.460375   4.396242
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.154038   0.000000
    23  C    2.740040   2.873520   0.000000
    24  O    2.883653   3.981835   1.301805   0.000000
    25  H    2.500328   2.260558   2.130503   2.642803   0.000000
    26  H    2.545469   4.174624   1.904587   0.960348   2.360346
    27  Cu   4.567354   2.495424   2.765305   4.014346   3.798375
    28  Cl   6.452573   2.988748   4.173013   5.212968   4.825706
                   26         27         28
    26  H    0.000000
    27  Cu   4.659556   0.000000
    28  Cl   5.834949   2.445972   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.67D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.710894    1.672295   -0.508916
      2          6           0        2.749423    0.491941   -0.437926
      3          1           0        3.878369    1.927103   -1.549130
      4          1           0        4.677893    1.443416   -0.076587
      5          1           0        3.300106    2.537890    0.002261
      6          6           0        2.434969    0.050348    0.978849
      7          8           0        1.290077   -0.181803    1.329960
      8          8           0        3.393332   -0.097287    1.848150
      9          1           0        4.271592    0.069313    1.496926
     10          7           0        1.467648    0.781447   -1.102718
     11          1           0        3.189706   -0.377105   -0.921608
     12          1           0        1.301583    1.779534   -1.096111
     13          1           0        1.518016    0.510656   -2.074397
     14          1           0       -3.186366    2.607891   -1.264393
     15          1           0       -1.499014    1.104093   -1.983149
     16          6           0       -3.024488    2.121241   -0.308541
     17          7           0       -1.667372    0.339730   -1.345129
     18          1           0       -2.138014    2.540606    0.156778
     19          8           0       -1.573384   -0.457905    1.162759
     20          6           0       -2.861774    0.618732   -0.535697
     21          1           0       -3.879414    2.331912    0.323416
     22          1           0       -1.803310   -0.483083   -1.917482
     23          6           0       -2.673709   -0.083612    0.791752
     24          8           0       -3.696214   -0.257857    1.578402
     25          1           0       -3.752574    0.226364   -1.019051
     26          1           0       -4.530129    0.032869    1.201130
     27         29           0       -0.074291   -0.149681   -0.149297
     28         17           0        0.287158   -2.413283   -1.002667
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8078087      0.3185053      0.3033822
 Leave Link  202 at Tue Jul 27 05:19:44 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.3925111656 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2202
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     141
 GePol: Fraction of low-weight points (<1% of avg)   =       6.40%
 GePol: Cavity surface area                          =    297.020 Ang**2
 GePol: Cavity volume                                =    305.835 Ang**3
 Leave Link  301 at Tue Jul 27 05:19:44 2021, MaxMem=  4294967296 cpu:         0.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.23D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 05:19:44 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 05:19:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999223   -0.039079   -0.003134   -0.004106 Ang=  -4.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998217    0.059336   -0.002648    0.005867 Ang=   6.84 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.64D-01
 Max alpha theta=  3.956 degrees.
 Max  beta theta=  4.540 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Leave Link  401 at Tue Jul 27 05:19:54 2021, MaxMem=  4294967296 cpu:       138.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14546412.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   2175.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.38D-15 for   2161   1572.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   2175.
 Iteration    1 A^-1*A deviation from orthogonality  is 8.72D-12 for   1759   1707.
 E= -2747.56531203810    
 DIIS: error= 7.39D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.56531203810     IErMin= 1 ErrMin= 7.39D-03
 ErrMax= 7.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-02 BMatP= 8.94D-02
 IDIUse=3 WtCom= 9.26D-01 WtEn= 7.39D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   102.771 Goal=   None    Shift=    0.000
 Gap=   225.975 Goal=   None    Shift=    0.000
 GapD=  102.771 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.88D-03 MaxDP=2.35D-01              OVMax= 3.01D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.46D-03    CP:  9.80D-01
 E= -2747.58359054636     Delta-E=       -0.018278508254 Rises=F Damp=F
 DIIS: error= 7.74D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58359054636     IErMin= 2 ErrMin= 7.74D-04
 ErrMax= 7.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 8.94D-02
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.74D-03
 Coeff-Com: -0.589D-01 0.106D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.584D-01 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.11D-04 MaxDP=5.50D-02 DE=-1.83D-02 OVMax= 6.93D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.62D-04    CP:  9.83D-01  1.12D+00
 E= -2747.58423710979     Delta-E=       -0.000646563431 Rises=F Damp=F
 DIIS: error= 2.76D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58423710979     IErMin= 3 ErrMin= 2.76D-04
 ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-04 BMatP= 1.41D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
 Coeff-Com: -0.284D-01 0.338D+00 0.690D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.284D-01 0.337D+00 0.691D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.75D-04 MaxDP=4.17D-02 DE=-6.47D-04 OVMax= 3.31D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.50D-04    CP:  9.80D-01  1.13D+00  8.41D-01
 E= -2747.58430810957     Delta-E=       -0.000070999787 Rises=F Damp=F
 DIIS: error= 1.44D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58430810957     IErMin= 4 ErrMin= 1.44D-04
 ErrMax= 1.44D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 4.26D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.44D-03
 Coeff-Com: -0.619D-03-0.807D-01 0.361D+00 0.720D+00
 Coeff-En:   0.000D+00 0.000D+00 0.140D+00 0.860D+00
 Coeff:     -0.619D-03-0.806D-01 0.361D+00 0.721D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.30D-04 MaxDP=2.31D-02 DE=-7.10D-05 OVMax= 1.40D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.03D-05    CP:  9.81D-01  1.14D+00  9.81D-01  8.42D-01
 E= -2747.58433901301     Delta-E=       -0.000030903440 Rises=F Damp=F
 DIIS: error= 3.24D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58433901301     IErMin= 5 ErrMin= 3.24D-05
 ErrMax= 3.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-06 BMatP= 1.46D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.762D-03-0.473D-01 0.129D+00 0.306D+00 0.612D+00
 Coeff:      0.762D-03-0.473D-01 0.129D+00 0.306D+00 0.612D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.46D-05 MaxDP=4.68D-03 DE=-3.09D-05 OVMax= 4.08D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.81D-01  1.14D+00  9.93D-01  8.67D-01  7.26D-01
 E= -2747.58434099451     Delta-E=       -0.000001981501 Rises=F Damp=F
 DIIS: error= 2.84D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58434099451     IErMin= 6 ErrMin= 2.84D-05
 ErrMax= 2.84D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 5.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.361D-03-0.191D-02-0.207D-01-0.249D-01 0.202D+00 0.846D+00
 Coeff:      0.361D-03-0.191D-02-0.207D-01-0.249D-01 0.202D+00 0.846D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=2.29D-03 DE=-1.98D-06 OVMax= 4.70D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.03D-05    CP:  9.81D-01  1.14D+00  1.00D+00  8.69D-01  8.47D-01
                    CP:  9.59D-01
 E= -2747.58434226445     Delta-E=       -0.000001269940 Rises=F Damp=F
 DIIS: error= 2.49D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58434226445     IErMin= 7 ErrMin= 2.49D-05
 ErrMax= 2.49D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.49D-07 BMatP= 1.23D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-04 0.100D-01-0.359D-01-0.768D-01-0.653D-01 0.279D+00
 Coeff-Com:  0.889D+00
 Coeff:     -0.389D-04 0.100D-01-0.359D-01-0.768D-01-0.653D-01 0.279D+00
 Coeff:      0.889D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.40D-05 MaxDP=1.78D-03 DE=-1.27D-06 OVMax= 5.08D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.65D-06    CP:  9.81D-01  1.14D+00  9.95D-01  8.83D-01  8.75D-01
                    CP:  1.31D+00  1.41D+00
 E= -2747.58434332244     Delta-E=       -0.000001057985 Rises=F Damp=F
 DIIS: error= 2.30D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58434332244     IErMin= 8 ErrMin= 2.30D-05
 ErrMax= 2.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-07 BMatP= 6.49D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.179D-03 0.590D-02-0.873D-02-0.264D-01-0.115D+00-0.230D+00
 Coeff-Com:  0.451D+00 0.924D+00
 Coeff:     -0.179D-03 0.590D-02-0.873D-02-0.264D-01-0.115D+00-0.230D+00
 Coeff:      0.451D+00 0.924D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.26D-05 MaxDP=1.35D-03 DE=-1.06D-06 OVMax= 6.04D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.02D-06    CP:  9.81D-01  1.14D+00  9.97D-01  8.87D-01  9.47D-01
                    CP:  1.42D+00  2.28D+00  1.56D+00
 E= -2747.58434441419     Delta-E=       -0.000001091755 Rises=F Damp=F
 DIIS: error= 2.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58434441419     IErMin= 9 ErrMin= 2.00D-05
 ErrMax= 2.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-07 BMatP= 5.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.113D-03-0.171D-01 0.565D-01 0.126D+00 0.142D+00-0.409D+00
 Coeff-Com: -0.155D+01-0.181D+00 0.283D+01
 Coeff:      0.113D-03-0.171D-01 0.565D-01 0.126D+00 0.142D+00-0.409D+00
 Coeff:     -0.155D+01-0.181D+00 0.283D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.70D-05 MaxDP=4.63D-03 DE=-1.09D-06 OVMax= 2.03D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.16D-05    CP:  9.81D-01  1.14D+00  9.87D-01  9.05D-01  1.08D+00
                    CP:  2.04D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58434713599     Delta-E=       -0.000002721799 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58434713599     IErMin=10 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-07 BMatP= 3.61D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.198D-03-0.132D-01 0.339D-01 0.826D-01 0.170D+00-0.280D-01
 Coeff-Com: -0.108D+01-0.876D+00 0.140D+01 0.130D+01
 Coeff:      0.198D-03-0.132D-01 0.339D-01 0.826D-01 0.170D+00-0.280D-01
 Coeff:     -0.108D+01-0.876D+00 0.140D+01 0.130D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.43D-05 MaxDP=4.26D-03 DE=-2.72D-06 OVMax= 1.90D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  9.50D-06    CP:  9.81D-01  1.14D+00  9.82D-01  9.28D-01  1.21D+00
                    CP:  2.51D+00  3.00D+00  3.00D+00  3.00D+00  2.43D+00
 E= -2747.58434837358     Delta-E=       -0.000001237584 Rises=F Damp=F
 DIIS: error= 4.79D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58434837358     IErMin=11 ErrMin= 4.79D-06
 ErrMax= 4.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-08 BMatP= 1.55D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.319D-04 0.124D-02-0.762D-02-0.147D-01 0.122D-01 0.124D+00
 Coeff-Com:  0.175D+00-0.249D+00-0.490D+00 0.442D+00 0.101D+01
 Coeff:      0.319D-04 0.124D-02-0.762D-02-0.147D-01 0.122D-01 0.124D+00
 Coeff:      0.175D+00-0.249D+00-0.490D+00 0.442D+00 0.101D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.36D-05 MaxDP=1.63D-03 DE=-1.24D-06 OVMax= 7.52D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.50D-06    CP:  9.81D-01  1.14D+00  9.79D-01  9.38D-01  1.28D+00
                    CP:  2.71D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.33D+00
 E= -2747.58434852557     Delta-E=       -0.000000151997 Rises=F Damp=F
 DIIS: error= 2.94D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58434852557     IErMin=12 ErrMin= 2.94D-06
 ErrMax= 2.94D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-09 BMatP= 3.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.226D-02-0.754D-02-0.169D-01-0.165D-01 0.530D-01
 Coeff-Com:  0.211D+00 0.101D-01-0.383D+00 0.151D-01 0.417D+00 0.715D+00
 Coeff:     -0.135D-04 0.226D-02-0.754D-02-0.169D-01-0.165D-01 0.530D-01
 Coeff:      0.211D+00 0.101D-01-0.383D+00 0.151D-01 0.417D+00 0.715D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=2.38D-04 DE=-1.52D-07 OVMax= 1.25D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  9.81D-01  1.14D+00  9.79D-01  9.39D-01  1.29D+00
                    CP:  2.74D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.24D+00
 E= -2747.58434853609     Delta-E=       -0.000000010520 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58434853609     IErMin=13 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-09 BMatP= 7.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.827D-05 0.675D-04 0.564D-03 0.551D-03-0.407D-02-0.209D-01
 Coeff-Com: -0.128D-02 0.451D-01 0.525D-01-0.909D-01-0.146D+00 0.117D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.827D-05 0.675D-04 0.564D-03 0.551D-03-0.407D-02-0.209D-01
 Coeff:     -0.128D-02 0.451D-01 0.525D-01-0.909D-01-0.146D+00 0.117D+00
 Coeff:      0.105D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.22D-06 MaxDP=1.47D-04 DE=-1.05D-08 OVMax= 5.48D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  5.61D-07    CP:  9.81D-01  1.14D+00  9.79D-01  9.40D-01  1.30D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.52D+00  1.49D+00
 E= -2747.58434854263     Delta-E=       -0.000000006535 Rises=F Damp=F
 DIIS: error= 2.28D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58434854263     IErMin=14 ErrMin= 2.28D-06
 ErrMax= 2.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-09 BMatP= 3.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.666D-05-0.131D-02 0.450D-02 0.983D-02 0.951D-02-0.354D-01
 Coeff-Com: -0.120D+00-0.411D-02 0.234D+00-0.242D-01-0.268D+00-0.393D+00
 Coeff-Com:  0.211D+00 0.138D+01
 Coeff:      0.666D-05-0.131D-02 0.450D-02 0.983D-02 0.951D-02-0.354D-01
 Coeff:     -0.120D+00-0.411D-02 0.234D+00-0.242D-01-0.268D+00-0.393D+00
 Coeff:      0.211D+00 0.138D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.61D-06 MaxDP=2.05D-04 DE=-6.53D-09 OVMax= 6.62D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.72D-07    CP:  9.81D-01  1.14D+00  9.79D-01  9.41D-01  1.30D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00  1.86D+00  2.09D+00  2.66D+00
 E= -2747.58434855033     Delta-E=       -0.000000007704 Rises=F Damp=F
 DIIS: error= 1.76D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58434855033     IErMin=15 ErrMin= 1.76D-06
 ErrMax= 1.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.36D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.773D-03 0.184D-02 0.479D-02 0.915D-02 0.372D-02
 Coeff-Com: -0.678D-01-0.408D-01 0.692D-01 0.815D-01-0.514D-02-0.345D+00
 Coeff-Com: -0.953D+00 0.776D+00 0.147D+01
 Coeff:      0.115D-04-0.773D-03 0.184D-02 0.479D-02 0.915D-02 0.372D-02
 Coeff:     -0.678D-01-0.408D-01 0.692D-01 0.815D-01-0.514D-02-0.345D+00
 Coeff:     -0.953D+00 0.776D+00 0.147D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.35D-06 MaxDP=3.14D-04 DE=-7.70D-09 OVMax= 1.05D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.33D-06    CP:  9.81D-01  1.14D+00  9.79D-01  9.42D-01  1.31D+00
                    CP:  2.75D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00  2.35D+00  2.89D+00  3.00D+00  2.44D+00
 E= -2747.58434855869     Delta-E=       -0.000000008361 Rises=F Damp=F
 DIIS: error= 1.03D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58434855869     IErMin=16 ErrMin= 1.03D-06
 ErrMax= 1.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.331D-05 0.922D-03-0.336D-02-0.693D-02-0.638D-02 0.319D-01
 Coeff-Com:  0.761D-01 0.812D-02-0.186D+00 0.416D-01 0.213D+00 0.229D+00
 Coeff-Com: -0.396D+00-0.953D+00 0.364D+00 0.159D+01
 Coeff:     -0.331D-05 0.922D-03-0.336D-02-0.693D-02-0.638D-02 0.319D-01
 Coeff:      0.761D-01 0.812D-02-0.186D+00 0.416D-01 0.213D+00 0.229D+00
 Coeff:     -0.396D+00-0.953D+00 0.364D+00 0.159D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.45D-06 MaxDP=3.32D-04 DE=-8.36D-09 OVMax= 1.12D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.18D-06    CP:  9.81D-01  1.14D+00  9.78D-01  9.44D-01  1.32D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.57D+00  2.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.22D+00
 E= -2747.58434856291     Delta-E=       -0.000000004212 Rises=F Damp=F
 DIIS: error= 2.61D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58434856291     IErMin=17 ErrMin= 2.61D-07
 ErrMax= 2.61D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-11 BMatP= 6.31D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-05 0.306D-03-0.965D-03-0.207D-02-0.281D-02 0.531D-02
 Coeff-Com:  0.248D-01 0.105D-01-0.480D-01-0.555D-02 0.415D-01 0.997D-01
 Coeff-Com:  0.918D-01-0.317D+00-0.193D+00 0.300D+00 0.995D+00
 Coeff:     -0.249D-05 0.306D-03-0.965D-03-0.207D-02-0.281D-02 0.531D-02
 Coeff:      0.248D-01 0.105D-01-0.480D-01-0.555D-02 0.415D-01 0.997D-01
 Coeff:      0.918D-01-0.317D+00-0.193D+00 0.300D+00 0.995D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.97D-07 MaxDP=7.45D-05 DE=-4.21D-09 OVMax= 2.43D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.45D-07    CP:  9.81D-01  1.14D+00  9.78D-01  9.44D-01  1.32D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.58D+00  2.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.49D+00  1.29D+00
 E= -2747.58434856317     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58434856317     IErMin=18 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-11 BMatP= 9.86D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.575D-06-0.248D-03 0.923D-03 0.191D-02 0.155D-02-0.930D-02
 Coeff-Com: -0.213D-01 0.905D-03 0.510D-01-0.140D-01-0.627D-01-0.588D-01
 Coeff-Com:  0.146D+00 0.271D+00-0.159D+00-0.487D+00 0.169D+00 0.117D+01
 Coeff:      0.575D-06-0.248D-03 0.923D-03 0.191D-02 0.155D-02-0.930D-02
 Coeff:     -0.213D-01 0.905D-03 0.510D-01-0.140D-01-0.627D-01-0.588D-01
 Coeff:      0.146D+00 0.271D+00-0.159D+00-0.487D+00 0.169D+00 0.117D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=2.89D-05 DE=-2.66D-10 OVMax= 8.93D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.56D-08    CP:  9.81D-01  1.14D+00  9.78D-01  9.45D-01  1.32D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.59D+00  1.41D+00  1.47D+00
 E= -2747.58434856325     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 5.30D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58434856325     IErMin=19 ErrMin= 5.30D-08
 ErrMax= 5.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.58D-12 BMatP= 3.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.565D-06-0.911D-04 0.307D-03 0.642D-03 0.742D-03-0.219D-02
 Coeff-Com: -0.749D-02-0.168D-02 0.154D-01-0.851D-03-0.160D-01-0.250D-01
 Coeff-Com:  0.512D-02 0.941D-01 0.105D-01-0.124D+00-0.161D+00 0.191D+00
 Coeff-Com:  0.102D+01
 Coeff:      0.565D-06-0.911D-04 0.307D-03 0.642D-03 0.742D-03-0.219D-02
 Coeff:     -0.749D-02-0.168D-02 0.154D-01-0.851D-03-0.160D-01-0.250D-01
 Coeff:      0.512D-02 0.941D-01 0.105D-01-0.124D+00-0.161D+00 0.191D+00
 Coeff:      0.102D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.76D-08 MaxDP=6.11D-06 DE=-7.82D-11 OVMax= 2.91D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.79D-08    CP:  9.81D-01  1.14D+00  9.78D-01  9.45D-01  1.32D+00
                    CP:  2.77D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.43D+00  1.42D+00  1.43D+00
 E= -2747.58434856330     Delta-E=       -0.000000000055 Rises=F Damp=F
 DIIS: error= 4.62D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58434856330     IErMin=20 ErrMin= 4.62D-08
 ErrMax= 4.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-12 BMatP= 7.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.370D-07 0.557D-04-0.213D-03-0.447D-03-0.288D-03 0.233D-02
 Coeff-Com:  0.498D-02-0.104D-02-0.119D-01 0.412D-02 0.159D-01 0.122D-01
 Coeff-Com: -0.449D-01-0.639D-01 0.546D-01 0.126D+00-0.103D+00-0.336D+00
 Coeff-Com:  0.273D+00 0.107D+01
 Coeff:     -0.370D-07 0.557D-04-0.213D-03-0.447D-03-0.288D-03 0.233D-02
 Coeff:      0.498D-02-0.104D-02-0.119D-01 0.412D-02 0.159D-01 0.122D-01
 Coeff:     -0.449D-01-0.639D-01 0.546D-01 0.126D+00-0.103D+00-0.336D+00
 Coeff:      0.273D+00 0.107D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.61D-08 MaxDP=2.08D-06 DE=-5.46D-11 OVMax= 2.27D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58434856333     Delta-E=       -0.000000000030 Rises=F Damp=F
 DIIS: error= 3.78D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58434856333     IErMin=20 ErrMin= 3.78D-08
 ErrMax= 3.78D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 3.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.259D-04-0.923D-04-0.190D-03-0.186D-03 0.641D-03 0.236D-02
 Coeff-Com:  0.643D-04-0.440D-02 0.362D-03 0.512D-02 0.711D-02-0.439D-02
 Coeff-Com: -0.295D-01 0.896D-03 0.425D-01 0.422D-01-0.690D-01-0.317D+00
 Coeff-Com:  0.451D-01 0.128D+01
 Coeff:      0.259D-04-0.923D-04-0.190D-03-0.186D-03 0.641D-03 0.236D-02
 Coeff:      0.643D-04-0.440D-02 0.362D-03 0.512D-02 0.711D-02-0.439D-02
 Coeff:     -0.295D-01 0.896D-03 0.425D-01 0.422D-01-0.690D-01-0.317D+00
 Coeff:      0.451D-01 0.128D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.07D-08 MaxDP=3.87D-06 DE=-3.00D-11 OVMax= 1.87D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.91D-08    CP:  1.00D+00
 E= -2747.58434856335     Delta-E=       -0.000000000016 Rises=F Damp=F
 DIIS: error= 3.08D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58434856335     IErMin=20 ErrMin= 3.08D-08
 ErrMax= 3.08D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-13 BMatP= 1.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-05 0.161D-04-0.600D-04-0.405D-03-0.159D-03 0.643D-03
 Coeff-Com:  0.131D-02-0.138D-02-0.307D-02-0.574D-03 0.147D-01 0.140D-01
 Coeff-Com: -0.200D-01-0.374D-01 0.385D-01 0.125D+00-0.873D-01-0.450D+00
 Coeff-Com: -0.236D+00 0.164D+01
 Coeff:      0.955D-05 0.161D-04-0.600D-04-0.405D-03-0.159D-03 0.643D-03
 Coeff:      0.131D-02-0.138D-02-0.307D-02-0.574D-03 0.147D-01 0.140D-01
 Coeff:     -0.200D-01-0.374D-01 0.385D-01 0.125D+00-0.873D-01-0.450D+00
 Coeff:     -0.236D+00 0.164D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=2.52D-06 DE=-1.64D-11 OVMax= 2.13D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.31D+00
 E= -2747.58434856334     Delta-E=        0.000000000007 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58434856335     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.95D-13 BMatP= 9.00D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.440D-06 0.209D-04 0.219D-03-0.144D-03-0.147D-03-0.604D-03
 Coeff-Com:  0.846D-03 0.112D-02-0.948D-03-0.874D-02 0.835D-03 0.126D-01
 Coeff-Com:  0.771D-02-0.493D-01-0.436D-01 0.250D+00 0.242D+00-0.737D+00
 Coeff-Com: -0.857D+00 0.218D+01
 Coeff:     -0.440D-06 0.209D-04 0.219D-03-0.144D-03-0.147D-03-0.604D-03
 Coeff:      0.846D-03 0.112D-02-0.948D-03-0.874D-02 0.835D-03 0.126D-01
 Coeff:      0.771D-02-0.493D-01-0.436D-01 0.250D+00 0.242D+00-0.737D+00
 Coeff:     -0.857D+00 0.218D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=2.22D-06 DE= 7.28D-12 OVMax= 2.56D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  1.55D+00  1.86D+00
 E= -2747.58434856338     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.11D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58434856338     IErMin=20 ErrMin= 1.11D-08
 ErrMax= 1.11D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-13 BMatP= 4.95D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-04 0.153D-03-0.974D-04 0.113D-04-0.633D-03 0.613D-03
 Coeff-Com:  0.120D-02-0.305D-04-0.742D-02-0.636D-02 0.108D-01 0.191D-01
 Coeff-Com: -0.249D-01-0.712D-01 0.757D-01 0.276D+00 0.564D-01-0.106D+01
 Coeff-Com:  0.278D+00 0.145D+01
 Coeff:      0.138D-04 0.153D-03-0.974D-04 0.113D-04-0.633D-03 0.613D-03
 Coeff:      0.120D-02-0.305D-04-0.742D-02-0.636D-02 0.108D-01 0.191D-01
 Coeff:     -0.249D-01-0.712D-01 0.757D-01 0.276D+00 0.564D-01-0.106D+01
 Coeff:      0.278D+00 0.145D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.73D-08 MaxDP=1.62D-06 DE=-3.73D-11 OVMax= 1.89D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  8.50D-09    CP:  1.00D+00  1.66D+00  2.45D+00  1.56D+00
 E= -2747.58434856338     Delta-E=        0.000000000002 Rises=F Damp=F
 DIIS: error= 3.87D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58434856338     IErMin=20 ErrMin= 3.87D-09
 ErrMax= 3.87D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.85D-14 BMatP= 1.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-04 0.297D-04 0.676D-04 0.556D-04-0.181D-03-0.108D-03
 Coeff-Com:  0.269D-03 0.141D-02-0.211D-02-0.210D-02 0.247D-02 0.132D-01
 Coeff-Com: -0.152D-02-0.755D-01-0.257D-01 0.281D+00 0.651D-01-0.711D+00
 Coeff-Com:  0.319D+00 0.114D+01
 Coeff:     -0.402D-04 0.297D-04 0.676D-04 0.556D-04-0.181D-03-0.108D-03
 Coeff:      0.269D-03 0.141D-02-0.211D-02-0.210D-02 0.247D-02 0.132D-01
 Coeff:     -0.152D-02-0.755D-01-0.257D-01 0.281D+00 0.651D-01-0.711D+00
 Coeff:      0.319D+00 0.114D+01
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.43D-09 MaxDP=1.18D-06 DE= 1.82D-12 OVMax= 7.83D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.68D-09    CP:  1.00D+00  1.76D+00  2.63D+00  1.69D+00  1.67D+00
 E= -2747.58434856339     Delta-E=       -0.000000000013 Rises=F Damp=F
 DIIS: error= 8.50D-10 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58434856339     IErMin=20 ErrMin= 8.50D-10
 ErrMax= 8.50D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-15 BMatP= 3.85D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.471D-04-0.404D-04 0.284D-05-0.396D-04 0.111D-04 0.130D-03
 Coeff-Com:  0.478D-03-0.396D-03-0.818D-03-0.151D-03 0.408D-02 0.474D-02
 Coeff-Com: -0.201D-01-0.295D-01 0.430D-01 0.124D+00-0.164D+00-0.113D+00
 Coeff-Com:  0.231D+00 0.920D+00
 Coeff:      0.471D-04-0.404D-04 0.284D-05-0.396D-04 0.111D-04 0.130D-03
 Coeff:      0.478D-03-0.396D-03-0.818D-03-0.151D-03 0.408D-02 0.474D-02
 Coeff:     -0.201D-01-0.295D-01 0.430D-01 0.124D+00-0.164D+00-0.113D+00
 Coeff:      0.231D+00 0.920D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.28D-09 MaxDP=2.88D-07 DE=-1.27D-11 OVMax= 1.28D-07

 Error on total polarization charges =  0.01510
 SCF Done:  E(UBHandHLYP) =  -2747.58434856     A.U. after   26 cycles
            NFock= 26  Conv=0.23D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739154308329D+03 PE=-9.651874423465D+03 EE= 2.592743255407D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 05:23:44 2021, MaxMem=  4294967296 cpu:      3652.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16462913D+03


 **** Warning!!: The largest beta MO coefficient is  0.16364834D+03

 Leave Link  801 at Tue Jul 27 05:23:44 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 05:23:45 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 05:23:45 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     276
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 05:28:07 2021, MaxMem=  4294967296 cpu:      4172.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.22D+02 1.73D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.97D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 5.54D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.89D-03 4.33D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.26D-05 7.22D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-07 4.16D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-09 3.45D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.60D-11 2.46D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.12D-13 1.85D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.50D-15 3.98D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.01D-16 1.63D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.84 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 05:45:30 2021, MaxMem=  4294967296 cpu:     16672.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     276
 Leave Link  701 at Tue Jul 27 05:45:38 2021, MaxMem=  4294967296 cpu:       138.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 05:45:39 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 05:49:12 2021, MaxMem=  4294967296 cpu:      3419.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.43047077D-01 6.04626890D+00-2.33535450D+00
 Polarizability= 1.81017247D+02-1.27036127D+00 1.43815726D+02
                -5.11907770D-01-3.82924154D+00 1.42694109D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009011    0.000001179   -0.000238858
      2        6           0.000604674    0.000139739    0.000307485
      3        1          -0.000091930   -0.000182777   -0.000031904
      4        1          -0.000735135    0.000834038   -0.000295702
      5        1          -0.000058422    0.000183287    0.000007420
      6        6           0.001666296   -0.000290270    0.002103552
      7        8           0.000067490    0.000663090   -0.000612161
      8        8          -0.001253942   -0.000421702   -0.000996135
      9        1           0.000815412   -0.000473911    0.000371500
     10        7          -0.000832820    0.000080014    0.000573152
     11        1          -0.000395268   -0.000252442    0.000065117
     12        1           0.000015216   -0.000314605    0.000187983
     13        1           0.000216451    0.000091373   -0.000313353
     14        1           0.000187615    0.000051924   -0.000071136
     15        1          -0.000010446   -0.000158794   -0.000114151
     16        6          -0.000042314    0.000147731    0.000005956
     17        7          -0.000533516   -0.000028847    0.000995036
     18        1          -0.000054355   -0.000190596    0.000031935
     19        8           0.000552992   -0.000223037    0.000208535
     20        6          -0.000042459   -0.000177284   -0.000299396
     21        1           0.000149742   -0.000285049    0.000013103
     22        1           0.000391197   -0.000055340   -0.000137977
     23        6           0.000240154    0.000209375    0.000324140
     24        8          -0.000143645    0.000240385   -0.000370963
     25        1          -0.000155386    0.000113909    0.000033189
     26        1          -0.000016988    0.000011326   -0.000101730
     27       29          -0.000553120    0.000463013   -0.001498111
     28       17           0.000021518   -0.000175728   -0.000146527
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002103552 RMS     0.000498407
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 05:49:13 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001095405 RMS     0.000281052
 Search for a local minimum.
 Step number  29 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28105D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  1  1  1  1  1  0 -1  1  1  0  0  0  0  1  0  0
 ITU=  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.67792.
 Iteration  1 RMS(Cart)=  0.07391735 RMS(Int)=  0.00176250
 Iteration  2 RMS(Cart)=  0.00297906 RMS(Int)=  0.00028625
 Iteration  3 RMS(Cart)=  0.00000498 RMS(Int)=  0.00028623
 Iteration  4 RMS(Cart)=  0.00000001 RMS(Int)=  0.00028623
 ITry= 1 IFail=0 DXMaxC= 3.13D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.88002   0.00010  -0.00107   0.00000  -0.00107   2.87896
    R2        2.04843   0.00017   0.00034   0.00000   0.00034   2.04877
    R3        2.04787   0.00110   0.00283   0.00000   0.00283   2.05071
    R4        2.05216  -0.00003  -0.00026   0.00000  -0.00026   2.05190
    R5        2.86662   0.00009   0.00075   0.00000   0.00013   2.86675
    R6        2.78291   0.00041   0.00122   0.00000   0.00052   2.78343
    R7        2.05541   0.00025   0.00075   0.00000   0.00075   2.05616
    R8        2.30512  -0.00014   0.00035   0.00000  -0.00014   2.30498
    R9        2.46096  -0.00082  -0.00143   0.00000  -0.00143   2.45952
   R10        5.21274  -0.00039  -0.00508   0.00000  -0.00411   5.20863
   R11        5.44543   0.00016  -0.01180   0.00000  -0.01280   5.43262
   R12        3.80335  -0.00002  -0.00387   0.00000  -0.00319   3.80015
   R13        1.81498  -0.00074  -0.00125   0.00000  -0.00125   1.81373
   R14        1.91208   0.00023  -0.00012   0.00000  -0.00012   1.91196
   R15        1.90855  -0.00024  -0.00079   0.00000  -0.00060   1.90796
   R16        3.85133   0.00081  -0.00439   0.00000  -0.00412   3.84720
   R17        4.88321   0.00013  -0.03046   0.00000  -0.03064   4.85257
   R18        2.04988  -0.00015  -0.00032   0.00000  -0.00032   2.04957
   R19        1.90822  -0.00002  -0.00001   0.00000  -0.00001   1.90821
   R20        2.05122  -0.00012  -0.00003   0.00000  -0.00003   2.05119
   R21        2.88801   0.00009   0.00060   0.00000   0.00060   2.88861
   R22        2.04811   0.00018  -0.00010   0.00000  -0.00010   2.04801
   R23        2.77707   0.00034   0.00003   0.00000   0.00020   2.77727
   R24        1.91142   0.00017   0.00026   0.00000   0.00031   1.91173
   R25        2.30551  -0.00022   0.00002   0.00000   0.00013   2.30564
   R26        3.80946   0.00016  -0.01206   0.00000  -0.01176   3.79771
   R27        2.86016   0.00044  -0.00069   0.00000  -0.00033   2.85982
   R28        2.05373  -0.00015  -0.00039   0.00000  -0.00039   2.05335
   R29        4.71567   0.00021   0.00268   0.00000   0.00249   4.71816
   R30        2.46005  -0.00002  -0.00052   0.00000  -0.00052   2.45954
   R31        1.81480  -0.00003   0.00018   0.00000   0.00018   1.81497
   R32        4.62222   0.00014   0.01743   0.00000   0.01743   4.63965
    A1        1.90099  -0.00018  -0.00125   0.00000  -0.00124   1.89975
    A2        1.96144  -0.00025  -0.00403   0.00000  -0.00402   1.95742
    A3        1.93560   0.00027   0.00669   0.00000   0.00669   1.94229
    A4        1.86985   0.00006  -0.00480   0.00000  -0.00479   1.86506
    A5        1.89947   0.00005  -0.00099   0.00000  -0.00099   1.89847
    A6        1.89452   0.00006   0.00396   0.00000   0.00396   1.89848
    A7        1.98203  -0.00013   0.01094   0.00000   0.01104   1.99307
    A8        1.95607   0.00092   0.01002   0.00000   0.01015   1.96622
    A9        1.92062  -0.00061  -0.00647   0.00000  -0.00655   1.91406
   A10        1.87383  -0.00040  -0.00089   0.00000  -0.00103   1.87280
   A11        1.84071   0.00031  -0.00875   0.00000  -0.00871   1.83200
   A12        1.88457  -0.00014  -0.00693   0.00000  -0.00690   1.87767
   A13        2.11624   0.00061  -0.00188   0.00000  -0.00121   2.11502
   A14        2.09890  -0.00051   0.00091   0.00000   0.00082   2.09972
   A15        1.39764   0.00046  -0.00517   0.00000  -0.00495   1.39269
   A16        2.06803  -0.00010   0.00069   0.00000   0.00017   2.06820
   A17        2.77683   0.00002   0.00906   0.00000   0.00942   2.78624
   A18        2.77682  -0.00017  -0.00002   0.00000   0.00104   2.77785
   A19        1.99234  -0.00057  -0.00349   0.00000  -0.00349   1.98885
   A20        1.91115   0.00012   0.00606   0.00000   0.00592   1.91707
   A21        1.91580   0.00020  -0.00360   0.00000  -0.00308   1.91271
   A22        1.93641  -0.00006  -0.00820   0.00000  -0.00739   1.92901
   A23        1.85349   0.00004   0.00355   0.00000   0.00326   1.85675
   A24        1.90016   0.00004   0.02112   0.00000   0.02080   1.92096
   A25        1.90317  -0.00006  -0.00034   0.00000  -0.00034   1.90283
   A26        1.90285   0.00002   0.00026   0.00000   0.00026   1.90311
   A27        1.88481  -0.00014   0.00015   0.00000   0.00015   1.88496
   A28        1.93542   0.00014  -0.00039   0.00000  -0.00039   1.93504
   A29        1.89563   0.00006  -0.00049   0.00000  -0.00049   1.89514
   A30        1.94095  -0.00001   0.00080   0.00000   0.00080   1.94174
   A31        1.91751   0.00026   0.00167   0.00000   0.00185   1.91936
   A32        1.85526  -0.00002   0.00166   0.00000   0.00168   1.85694
   A33        1.93573  -0.00028  -0.00051   0.00000  -0.00078   1.93495
   A34        2.01070   0.00021   0.00250   0.00000   0.00213   2.01283
   A35        1.93377   0.00004   0.00046   0.00000   0.00044   1.93421
   A36        1.91674   0.00017  -0.00348   0.00000  -0.00360   1.91314
   A37        1.91111  -0.00018   0.00047   0.00000   0.00052   1.91163
   A38        1.86919  -0.00006  -0.00097   0.00000  -0.00076   1.86843
   A39        1.93123   0.00008   0.00092   0.00000   0.00084   1.93206
   A40        1.90116  -0.00004   0.00255   0.00000   0.00253   1.90369
   A41        0.92385   0.00051   0.00047   0.00000   0.00031   0.92415
   A42        2.11898   0.00021  -0.00220   0.00000  -0.00201   2.11697
   A43        2.07552  -0.00049  -0.00096   0.00000  -0.00108   2.07444
   A44        2.08805   0.00029   0.00306   0.00000   0.00300   2.09105
   A45        1.98683   0.00006   0.00176   0.00000   0.00176   1.98859
   A46        1.01215  -0.00005   0.00126   0.00000   0.00071   1.01286
   A47        1.29285  -0.00004   0.00467   0.00000   0.00439   1.29724
   A48        2.00574   0.00006   0.00111   0.00000   0.00027   2.00602
   A49        2.76455   0.00000  -0.00355   0.00000  -0.00307   2.76148
   A50        1.64624   0.00013   0.01464   0.00000   0.01460   1.66084
   A51        1.40832   0.00001   0.00575   0.00000   0.00509   1.41342
   A52        1.70511   0.00001   0.00555   0.00000   0.00517   1.71028
   A53        2.98883  -0.00001   0.02182   0.00000   0.02176   3.01059
   A54        1.71275   0.00009   0.01793   0.00000   0.01780   1.73056
   A55        2.78463   0.00003   0.05597   0.00000   0.05629   2.84092
   A56        1.82738   0.00002  -0.02297   0.00000  -0.02261   1.80477
   A57        1.71913   0.00006  -0.03535   0.00000  -0.03552   1.68362
   A58        1.50396   0.00002  -0.02066   0.00000  -0.02072   1.48324
   A59        1.45606   0.00005  -0.04837   0.00000  -0.04852   1.40754
   A60        1.49623  -0.00005   0.00528   0.00000   0.00567   1.50190
   A61        1.76753  -0.00007  -0.02244   0.00000  -0.02271   1.74482
   A62        1.29899  -0.00009   0.00038   0.00000   0.00043   1.29943
   A63        2.89787   0.00004  -0.00562   0.00000  -0.00575   2.89212
   A64        3.29859   0.00002   0.00578   0.00000   0.00466   3.30325
   A65        3.57698  -0.00035  -0.00925   0.00000  -0.00928   3.56770
   A66        3.02903  -0.00001   0.07210   0.00000   0.07276   3.10179
    D1       -3.13652  -0.00006   0.01366   0.00000   0.01375  -3.12277
    D2       -1.00928   0.00003   0.02889   0.00000   0.02880  -0.98048
    D3        1.08800   0.00004   0.02224   0.00000   0.02224   1.11023
    D4        1.07755   0.00015   0.02285   0.00000   0.02295   1.10049
    D5       -3.07840   0.00023   0.03809   0.00000   0.03800  -3.04040
    D6       -0.98113   0.00025   0.03143   0.00000   0.03144  -0.94969
    D7       -1.04657   0.00005   0.01575   0.00000   0.01585  -1.03072
    D8        1.08067   0.00014   0.03099   0.00000   0.03089   1.11156
    D9       -3.10524   0.00015   0.02433   0.00000   0.02433  -3.08091
   D10        2.34086   0.00102   0.08981   0.00000   0.08983   2.43069
   D11       -0.80846   0.00079   0.07322   0.00000   0.07334  -0.73513
   D12        2.42334   0.00090   0.04403   0.00000   0.04389   2.46722
   D13        0.16851   0.00021   0.06984   0.00000   0.06985   0.23836
   D14       -2.98081  -0.00002   0.05326   0.00000   0.05335  -2.92746
   D15        0.25099   0.00009   0.02406   0.00000   0.02390   0.27489
   D16       -1.83798   0.00041   0.08218   0.00000   0.08222  -1.75575
   D17        1.29589   0.00017   0.06559   0.00000   0.06573   1.36162
   D18       -1.75550   0.00029   0.03640   0.00000   0.03628  -1.71922
   D19       -0.45260  -0.00014  -0.02933   0.00000  -0.02929  -0.48189
   D20        1.57570   0.00009  -0.02363   0.00000  -0.02372   1.55199
   D21       -2.55044  -0.00023  -0.05440   0.00000  -0.05437  -2.60481
   D22        1.73539   0.00003  -0.00904   0.00000  -0.00898   1.72641
   D23       -2.51949   0.00026  -0.00334   0.00000  -0.00341  -2.52290
   D24       -0.36245  -0.00005  -0.03411   0.00000  -0.03406  -0.39651
   D25       -2.57074   0.00014  -0.02280   0.00000  -0.02278  -2.59352
   D26       -0.54244   0.00037  -0.01710   0.00000  -0.01721  -0.55964
   D27        1.61460   0.00005  -0.04787   0.00000  -0.04786   1.56674
   D28       -0.00500  -0.00030  -0.01704   0.00000  -0.01690  -0.02190
   D29       -3.13900  -0.00007  -0.00074   0.00000  -0.00070  -3.13970
   D30       -0.03119   0.00053   0.04733   0.00000   0.04731   0.01612
   D31        3.10288   0.00031   0.03115   0.00000   0.03125   3.13413
   D32        2.85900   0.00017   0.12618   0.00000   0.12609   2.98510
   D33       -0.20339  -0.00010  -0.01958   0.00000  -0.01946  -0.22286
   D34        0.06593  -0.00012  -0.01579   0.00000  -0.01573   0.05020
   D35       -2.96310  -0.00011  -0.08789   0.00000  -0.08848  -3.05159
   D36        0.49540  -0.00023  -0.11828   0.00000  -0.11834   0.37705
   D37        1.49529  -0.00011  -0.07028   0.00000  -0.07037   1.42492
   D38       -3.12509   0.00027  -0.08836   0.00000  -0.08811   3.06998
   D39       -2.85577   0.00024  -0.08457   0.00000  -0.08437  -2.94014
   D40        0.39838   0.00025  -0.15667   0.00000  -0.15713   0.24125
   D41       -2.42630   0.00013  -0.18706   0.00000  -0.18699  -2.61329
   D42       -1.42641   0.00025  -0.13906   0.00000  -0.13902  -1.56543
   D43       -0.01708  -0.00001  -0.07959   0.00000  -0.07944  -0.09652
   D44       -2.87666  -0.00074  -0.09103   0.00000  -0.09088  -2.96754
   D45        0.22127   0.00009   0.02029   0.00000   0.02029   0.24156
   D46        0.34556   0.00006   0.00480   0.00000   0.00465   0.35021
   D47        1.53525   0.00010  -0.06485   0.00000  -0.06410   1.47115
   D48       -2.67295   0.00005  -0.01024   0.00000  -0.01004  -2.68300
   D49       -1.34600  -0.00003  -0.01913   0.00000  -0.01922  -1.36521
   D50       -1.88309  -0.00005   0.00414   0.00000   0.00403  -1.87906
   D51       -1.75880  -0.00008  -0.01135   0.00000  -0.01161  -1.77041
   D52       -0.56911  -0.00004  -0.08101   0.00000  -0.08036  -0.64947
   D53        1.50587  -0.00009  -0.02640   0.00000  -0.02630   1.47957
   D54        2.83283  -0.00016  -0.03528   0.00000  -0.03547   2.79735
   D55        1.10792   0.00005   0.00706   0.00000   0.00698   1.11490
   D56       -3.11384   0.00010   0.00399   0.00000   0.00407  -3.10977
   D57       -1.02702   0.00004   0.00527   0.00000   0.00528  -1.02173
   D58       -0.98768   0.00003   0.00755   0.00000   0.00747  -0.98021
   D59        1.07375   0.00009   0.00448   0.00000   0.00456   1.07830
   D60       -3.12262   0.00003   0.00577   0.00000   0.00578  -3.11684
   D61       -3.09894  -0.00013   0.00790   0.00000   0.00781  -3.09113
   D62       -1.03752  -0.00007   0.00483   0.00000   0.00490  -1.03262
   D63        1.04930  -0.00013   0.00611   0.00000   0.00612   1.05542
   D64       -0.54205   0.00006  -0.00558   0.00000  -0.00556  -0.54761
   D65       -2.63219  -0.00014  -0.00103   0.00000  -0.00098  -2.63317
   D66        1.58113  -0.00009  -0.00404   0.00000  -0.00404   1.57709
   D67       -2.58799   0.00009  -0.00833   0.00000  -0.00830  -2.59629
   D68        1.60505  -0.00010  -0.00379   0.00000  -0.00371   1.60134
   D69       -0.46482  -0.00006  -0.00680   0.00000  -0.00677  -0.47159
   D70        2.12064   0.00031   0.00051   0.00000   0.00069   2.12133
   D71       -2.07885   0.00046   0.00324   0.00000   0.00350  -2.07535
   D72       -0.04827  -0.00005  -0.03533   0.00000  -0.03554  -0.08382
   D73        3.13153  -0.00036  -0.03258   0.00000  -0.03272   3.09881
   D74        2.70361   0.00025   0.01605   0.00000   0.01636   2.71997
   D75        1.57371   0.00025   0.06784   0.00000   0.06695   1.64066
   D76       -0.55329   0.00029   0.02600   0.00000   0.02618  -0.52712
   D77       -1.83049   0.00038   0.02161   0.00000   0.02152  -1.80897
   D78       -1.79145  -0.00056   0.02732   0.00000   0.02739  -1.76406
   D79        1.31166  -0.00026   0.02445   0.00000   0.02446   1.33611
   D80        0.30958  -0.00045   0.02533   0.00000   0.02543   0.33501
   D81       -2.87050  -0.00015   0.02247   0.00000   0.02249  -2.84801
   D82        2.39884  -0.00042   0.02729   0.00000   0.02739   2.42623
   D83       -0.78123  -0.00011   0.02442   0.00000   0.02445  -0.75678
   D84       -2.09779   0.00011   0.02075   0.00000   0.02047  -2.07733
   D85        2.56387  -0.00019  -0.02710   0.00000  -0.02720   2.53667
   D86       -1.49862  -0.00001  -0.06343   0.00000  -0.06389  -1.56252
   D87       -1.68486   0.00000  -0.07671   0.00000  -0.07695  -1.76180
   D88        1.33114   0.00000  -0.00689   0.00000  -0.00660   1.32454
   D89        3.12816  -0.00005  -0.03200   0.00000  -0.03214   3.09603
   D90       -3.10358   0.00023   0.01345   0.00000   0.01342  -3.09016
   D91        0.07554  -0.00008   0.01628   0.00000   0.01631   0.09185
         Item               Value     Threshold  Converged?
 Maximum Force            0.001095     0.000450     NO 
 RMS     Force            0.000281     0.000300     YES
 Maximum Displacement     0.312696     0.001800     NO 
 RMS     Displacement     0.074377     0.001200     NO 
 Predicted change in Energy=-2.756543D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 05:49:13 2021, MaxMem=  4294967296 cpu:         3.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.880281    4.887778    1.284722
      2          6           0       -9.226480    4.393925    0.000340
      3          1           0      -10.652399    4.185176    1.577278
      4          1           0      -10.363897    5.850380    1.153768
      5          1           0       -9.156482    4.967020    2.090227
      6          6           0       -8.103755    5.279539   -0.506141
      7          8           0       -7.079091    4.800982   -0.963111
      8          8           0       -8.228730    6.574881   -0.485295
      9          1           0       -9.061567    6.880147   -0.118716
     10          7           0       -8.685232    3.029943    0.127326
     11          1           0       -9.960012    4.382978   -0.803224
     12          1           0       -8.435373    2.847964    1.090716
     13          1           0       -9.399772    2.358435   -0.113294
     14          1           0       -4.926459   -0.214035    1.151076
     15          1           0       -6.955399    0.420400    0.081032
     16          6           0       -4.531792    0.631755    0.598628
     17          7           0       -6.579773    0.820582   -0.766562
     18          1           0       -4.788133    1.547229    1.122445
     19          8           0       -5.177606    2.806413   -1.782038
     20          6           0       -5.123606    0.626807   -0.810738
     21          1           0       -3.452264    0.539916    0.571734
     22          1           0       -7.030716    0.339444   -1.533750
     23          6           0       -4.546866    1.776610   -1.607961
     24          8           0       -3.337882    1.692648   -2.082609
     25          1           0       -4.875412   -0.308157   -1.305617
     26          1           0       -2.923509    0.837284   -1.944423
     27         29           0       -7.057954    2.793139   -1.072918
     28         17           0       -8.301175    2.503565   -3.170186
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523478   0.000000
     3  H    1.084161   2.136248   0.000000
     4  H    1.085188   2.178388   1.742268   0.000000
     5  H    1.085819   2.168171   1.764132   1.764973   0.000000
     6  C    2.552785   1.517018   3.468984   2.861712   2.819047
     7  O    3.592625   2.388558   4.427338   4.046277   3.696754
     8  O    2.950745   2.447021   3.979832   2.787537   3.174784
     9  H    2.570888   2.494528   3.559496   2.091817   2.923781
    10  N    2.493845   1.472930   2.703085   3.438948   2.797735
    11  H    2.149581   1.088074   2.487029   2.479155   3.059219
    12  H    2.507237   2.050553   2.634403   3.568988   2.451411
    13  H    2.929661   2.046012   2.786412   3.837794   3.423362
    14  H    7.112434   6.406846   7.233332   8.145113   6.754141
    15  H    5.473689   4.577469   5.484532   6.500253   5.436302
    16  C    6.869556   6.045823   7.144676   7.845742   6.512077
    17  N    5.625229   4.512424   5.779304   6.580738   5.656289
    18  H    6.092256   5.390893   6.446336   7.043240   5.631522
    19  O    5.987674   4.700047   6.569577   6.691957   5.957693
    20  C    6.721070   5.628730   6.995152   7.655432   6.596751
    21  H    7.793053   6.965734   8.132711   8.735586   7.378562
    22  H    6.062273   4.859386   6.130639   6.978772   6.250323
    23  C    6.818526   5.597835   7.295510   7.619750   6.715941
    24  O    8.021893   6.805230   8.550416   8.782127   7.873384
    25  H    7.665267   6.538111   7.866047   8.608113   7.595183
    26  H    8.673555   7.493947   9.129430   9.491537   8.496062
    27  Cu   4.232199   2.901190   4.677750   5.023356   4.374364
    28  Cl   5.293794   3.805507   5.558281   5.844020   5.871295
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219744   0.000000
     8  O    1.301524   2.167186   0.000000
     9  H    1.905111   2.994351   0.959784   0.000000
    10  N    2.408335   2.627798   3.626332   3.876369   0.000000
    11  H    2.082731   2.915475   2.811201   2.740731   2.078868
    12  H    2.927879   3.141972   4.051718   4.255977   1.011764
    13  H    3.219757   3.474735   4.391826   4.534346   1.009647
    14  H    6.559034   5.852692   7.724770   8.308965   5.069500
    15  H    5.027397   4.505001   6.310288   6.797365   3.131162
    16  C    5.965009   5.129349   7.082584   7.750861   4.819180
    17  N    4.719389   4.016408   5.992505   6.580071   3.180136
    18  H    5.251264   4.492766   6.300779   6.945699   4.286734
    19  O    4.038144   2.874820   5.019188   5.869165   3.999884
    20  C    5.533713   4.612036   6.717685   7.422310   4.397750
    21  H    6.727720   5.802268   7.768703   8.493499   5.812202
    22  H    5.158675   4.498143   6.435462   6.993388   3.568666
    23  C    5.112336   3.996851   6.151415   6.974702   4.659199
    24  O    6.169650   4.991159   7.092814   7.970420   5.938545
    25  H    6.502592   5.574658   7.700252   8.402639   5.264121
    26  H    6.974040   5.826040   7.949493   8.804837   6.503641
    27  Cu   2.756288   2.010955   4.002198   4.650656   2.035853
    28  Cl   3.852550   3.412154   4.877449   5.389262   3.361273
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.875379   0.000000
    13  H    2.211029   1.618438   0.000000
    14  H    7.091437   4.657463   5.312886   0.000000
    15  H    5.050905   3.017093   3.125492   2.379937   0.000000
    16  C    6.745550   4.515715   5.213971   1.084583   2.487257
    17  N    4.911011   3.317078   3.277826   2.735181   1.009780
    18  H    6.204677   3.872374   4.842760   1.766920   2.655434
    19  O    5.129819   4.343672   4.562025   4.217741   3.510646
    20  C    6.123700   4.417790   4.665893   2.143500   2.047760
    21  H    7.681825   5.516141   6.256926   1.754232   3.539354
    22  H    5.046248   3.892757   3.421468   3.455796   1.618563
    23  C    6.061593   4.852952   5.111090   3.423308   3.239295
    24  O    7.261357   6.114668   6.408430   4.076240   4.402997
    25  H    6.936304   5.326992   5.385367   2.459026   2.603831
    26  H    7.961574   6.605721   6.899921   3.833952   4.531268
    27  Cu   3.319980   2.565463   2.567870   4.304940   2.640456
    28  Cl   3.447672   4.276904   3.251549   6.119425   4.089145
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.468528   0.000000
    18  H    1.085444   2.703024   0.000000
    19  O    3.288432   2.634538   3.189554   0.000000
    20  C    1.528588   1.469668   2.167237   2.386844   0.000000
    21  H    1.083761   3.413375   1.761394   3.695140   2.170752
    22  H    3.298046   1.011643   3.680122   3.095417   2.059707
    23  C    2.485952   2.398886   2.750626   1.220095   1.513354
    24  O    3.120889   3.605875   3.520901   2.171498   2.437721
    25  H    2.151200   2.114115   3.057052   3.165256   1.086584
    26  H    3.015945   3.841341   3.658760   2.997465   2.483942
    27  Cu   3.721175   2.052679   3.394701   2.009660   2.916065
    28  Cl   5.649414   3.401920   5.628741   3.431523   4.380201
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.156750   0.000000
    23  C    2.734709   2.870621   0.000000
    24  O    2.896103   3.971074   1.301531   0.000000
    25  H    2.503803   2.262027   2.132043   2.640253   0.000000
    26  H    2.588253   4.157601   1.905473   0.960441   2.351602
    27  Cu   4.558826   2.496744   2.761369   4.008677   3.799431
    28  Cl   6.431937   2.995899   4.130840   5.145355   4.808144
                   26         27         28
    26  H    0.000000
    27  Cu   4.656020   0.000000
    28  Cl   5.761794   2.455196   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 6.88D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.801607    1.497471   -0.635997
      2          6           0        2.761716    0.401250   -0.441288
      3          1           0        3.965724    1.639876   -1.698160
      4          1           0        4.760558    1.233551   -0.201953
      5          1           0        3.469454    2.436951   -0.204658
      6          6           0        2.419459    0.119560    1.009524
      7          8           0        1.269426   -0.089740    1.357936
      8          8           0        3.359443    0.070051    1.908381
      9          1           0        4.238737    0.238216    1.562334
     10          7           0        1.498048    0.687018   -1.142004
     11          1           0        3.145897   -0.540697   -0.827353
     12          1           0        1.373454    1.687105   -1.231269
     13          1           0        1.541662    0.320453   -2.081746
     14          1           0       -3.192335    2.603655   -1.305204
     15          1           0       -1.483752    1.101090   -2.003160
     16          6           0       -3.033427    2.121525   -0.346758
     17          7           0       -1.655722    0.341577   -1.360337
     18          1           0       -2.151534    2.547162    0.121522
     19          8           0       -1.580470   -0.413098    1.162676
     20          6           0       -2.861408    0.618693   -0.566957
     21          1           0       -3.892411    2.330962    0.279997
     22          1           0       -1.779149   -0.488390   -1.925440
     23          6           0       -2.683491   -0.073159    0.767182
     24          8           0       -3.715221   -0.273067    1.535007
     25          1           0       -3.744668    0.220187   -1.058595
     26          1           0       -4.552009   -0.020563    1.136918
     27         29           0       -0.074938   -0.125819   -0.137163
     28         17           0        0.263832   -2.430951   -0.911492
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8184204      0.3161413      0.3032823
 Leave Link  202 at Tue Jul 27 05:49:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.6490655251 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2192
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.54D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.16%
 GePol: Cavity surface area                          =    296.726 Ang**2
 GePol: Cavity volume                                =    306.064 Ang**3
 Leave Link  301 at Tue Jul 27 05:49:13 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.37D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.97D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 05:49:15 2021, MaxMem=  4294967296 cpu:        18.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 05:49:15 2021, MaxMem=  4294967296 cpu:         1.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999849   -0.017343   -0.000965   -0.001109 Ang=  -1.99 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999756    0.021754    0.002142    0.003019 Ang=   2.53 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.22D-01
 Max alpha theta=  3.249 degrees.
 Max  beta theta=  3.232 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Leave Link  401 at Tue Jul 27 05:49:19 2021, MaxMem=  4294967296 cpu:        61.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14414592.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2192.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.67D-15 for   1522    685.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   2192.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.91D-11 for   2051   1653.
 E= -2747.58449358529    
 DIIS: error= 3.22D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58449358529     IErMin= 1 ErrMin= 3.22D-04
 ErrMax= 3.22D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-04 BMatP= 1.20D-04
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   110.438 Goal=   None    Shift=    0.000
 Gap=   231.591 Goal=   None    Shift=    0.000
 RMSDP=4.19D-04 MaxDP=7.61D-02              OVMax= 6.79D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  1.00D+00
 E= -2747.58450447595     Delta-E=       -0.000010890665 Rises=F Damp=F
 DIIS: error= 4.81D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58450447595     IErMin= 2 ErrMin= 4.81D-05
 ErrMax= 4.81D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.88D-06 BMatP= 1.20D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.752D-01 0.925D+00
 Coeff:      0.752D-01 0.925D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.64D-05 MaxDP=5.19D-03 DE=-1.09D-05 OVMax= 3.11D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.26D-05    CP:  1.00D+00  9.85D-01
 E= -2747.58450476416     Delta-E=       -0.000000288212 Rises=F Damp=F
 DIIS: error= 4.58D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58450476416     IErMin= 3 ErrMin= 4.58D-05
 ErrMax= 4.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-06 BMatP= 6.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-01 0.484D+00 0.528D+00
 Coeff:     -0.114D-01 0.484D+00 0.528D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.33D-05 MaxDP=4.01D-03 DE=-2.88D-07 OVMax= 1.63D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  4.92D-06    CP:  1.00D+00  1.03D+00  6.21D-01
 E= -2747.58450582638     Delta-E=       -0.000001062223 Rises=F Damp=F
 DIIS: error= 2.86D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58450582638     IErMin= 4 ErrMin= 2.86D-06
 ErrMax= 2.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 5.99D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.441D-02 0.103D+00 0.137D+00 0.765D+00
 Coeff:     -0.441D-02 0.103D+00 0.137D+00 0.765D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.80D-06 MaxDP=4.02D-04 DE=-1.06D-06 OVMax= 2.09D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.00D+00  1.03D+00  6.31D-01  9.07D-01
 E= -2747.58450583527     Delta-E=       -0.000000008885 Rises=F Damp=F
 DIIS: error= 2.25D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58450583527     IErMin= 5 ErrMin= 2.25D-06
 ErrMax= 2.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-08 BMatP= 4.00D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.347D-03-0.257D-01-0.143D-01 0.372D+00 0.668D+00
 Coeff:     -0.347D-03-0.257D-01-0.143D-01 0.372D+00 0.668D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.09D-06 MaxDP=2.96D-04 DE=-8.88D-09 OVMax= 2.02D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.02D-07    CP:  1.00D+00  1.03D+00  6.41D-01  1.07D+00  5.60D-01
 E= -2747.58450583937     Delta-E=       -0.000000004102 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58450583937     IErMin= 6 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-09 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.236D-03-0.237D-01-0.206D-01 0.125D+00 0.347D+00 0.572D+00
 Coeff:      0.236D-03-0.237D-01-0.206D-01 0.125D+00 0.347D+00 0.572D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.86D-07 MaxDP=1.32D-04 DE=-4.10D-09 OVMax= 1.42D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.73D-07    CP:  1.00D+00  1.03D+00  6.41D-01  1.05D+00  7.59D-01
                    CP:  9.03D-01
 E= -2747.58450584110     Delta-E=       -0.000000001725 Rises=F Damp=F
 DIIS: error= 1.84D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58450584110     IErMin= 7 ErrMin= 1.84D-06
 ErrMax= 1.84D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 3.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.605D-04 0.659D-02 0.440D-02-0.835D-01-0.166D+00-0.302D-01
 Coeff-Com:  0.127D+01
 Coeff:      0.605D-04 0.659D-02 0.440D-02-0.835D-01-0.166D+00-0.302D-01
 Coeff:      0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.81D-07 MaxDP=6.94D-05 DE=-1.73D-09 OVMax= 3.03D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  1.00D+00  1.03D+00  6.43D-01  1.06D+00  8.00D-01
                    CP:  1.32D+00  2.12D+00
 E= -2747.58450584400     Delta-E=       -0.000000002903 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58450584400     IErMin= 8 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 1.26D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.190D-03 0.246D-01 0.207D-01-0.150D+00-0.390D+00-0.549D+00
 Coeff-Com:  0.515D+00 0.153D+01
 Coeff:     -0.190D-03 0.246D-01 0.207D-01-0.150D+00-0.390D+00-0.549D+00
 Coeff:      0.515D+00 0.153D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-06 MaxDP=1.30D-04 DE=-2.90D-09 OVMax= 5.70D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.64D-07    CP:  1.00D+00  1.03D+00  6.43D-01  1.08D+00  9.22D-01
                    CP:  1.96D+00  3.00D+00  2.18D+00
 E= -2747.58450584846     Delta-E=       -0.000000004457 Rises=F Damp=F
 DIIS: error= 1.25D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58450584846     IErMin= 9 ErrMin= 1.25D-06
 ErrMax= 1.25D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.57D-10 BMatP= 1.01D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-03 0.994D-02 0.974D-02 0.270D-02-0.569D-01-0.367D+00
 Coeff-Com: -0.137D+01 0.120D+01 0.157D+01
 Coeff:     -0.237D-03 0.994D-02 0.974D-02 0.270D-02-0.569D-01-0.367D+00
 Coeff:     -0.137D+01 0.120D+01 0.157D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.87D-06 MaxDP=2.22D-04 DE=-4.46D-09 OVMax= 9.98D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.96D-07    CP:  1.00D+00  1.03D+00  6.45D-01  1.12D+00  1.02D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58450585306     Delta-E=       -0.000000004607 Rises=F Damp=F
 DIIS: error= 5.21D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58450585306     IErMin=10 ErrMin= 5.21D-07
 ErrMax= 5.21D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-10 BMatP= 6.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-04-0.694D-02-0.537D-02 0.656D-01 0.160D+00 0.735D-01
 Coeff-Com: -0.809D+00-0.185D+00 0.635D+00 0.107D+01
 Coeff:     -0.136D-04-0.694D-02-0.537D-02 0.656D-01 0.160D+00 0.735D-01
 Coeff:     -0.809D+00-0.185D+00 0.635D+00 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.08D-06 MaxDP=1.23D-04 DE=-4.61D-09 OVMax= 5.79D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  6.86D-07    CP:  1.00D+00  1.03D+00  6.47D-01  1.15D+00  1.08D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.34D+00
 E= -2747.58450585400     Delta-E=       -0.000000000940 Rises=F Damp=F
 DIIS: error= 2.16D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58450585400     IErMin=11 ErrMin= 2.16D-07
 ErrMax= 2.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-11 BMatP= 1.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-04-0.501D-02-0.427D-02 0.272D-01 0.855D-01 0.872D-01
 Coeff-Com: -0.743D-01-0.300D+00-0.263D-01 0.443D+00 0.767D+00
 Coeff:      0.390D-04-0.501D-02-0.427D-02 0.272D-01 0.855D-01 0.872D-01
 Coeff:     -0.743D-01-0.300D+00-0.263D-01 0.443D+00 0.767D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=2.05D-05 DE=-9.40D-10 OVMax= 1.18D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.17D-08    CP:  1.00D+00  1.03D+00  6.47D-01  1.15D+00  1.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.63D+00
                    CP:  1.17D+00
 E= -2747.58450585413     Delta-E=       -0.000000000126 Rises=F Damp=F
 DIIS: error= 2.02D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58450585413     IErMin=12 ErrMin= 2.02D-07
 ErrMax= 2.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-11 BMatP= 4.40D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-05 0.217D-02 0.179D-02-0.183D-01-0.446D-01-0.348D-01
 Coeff-Com:  0.188D+00 0.797D-01-0.133D+00-0.277D+00-0.105D+00 0.134D+01
 Coeff:     -0.226D-05 0.217D-02 0.179D-02-0.183D-01-0.446D-01-0.348D-01
 Coeff:      0.188D+00 0.797D-01-0.133D+00-0.277D+00-0.105D+00 0.134D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.92D-08 MaxDP=1.20D-05 DE=-1.26D-10 OVMax= 5.26D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  1.00D+00  1.03D+00  6.47D-01  1.16D+00  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.71D+00
                    CP:  1.24D+00  1.89D+00
 E= -2747.58450585420     Delta-E=       -0.000000000070 Rises=F Damp=F
 DIIS: error= 1.69D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58450585420     IErMin=13 ErrMin= 1.69D-07
 ErrMax= 1.69D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 1.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-04 0.275D-02 0.238D-02-0.144D-01-0.474D-01-0.426D-01
 Coeff-Com:  0.414D-01 0.157D+00 0.128D-01-0.243D+00-0.415D+00 0.668D-01
 Coeff-Com:  0.148D+01
 Coeff:     -0.207D-04 0.275D-02 0.238D-02-0.144D-01-0.474D-01-0.426D-01
 Coeff:      0.414D-01 0.157D+00 0.128D-01-0.243D+00-0.415D+00 0.668D-01
 Coeff:      0.148D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.39D-05 DE=-7.00D-11 OVMax= 5.35D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  1.00D+00  1.03D+00  6.47D-01  1.16D+00  1.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.79D+00
                    CP:  1.29D+00  3.00D+00  2.07D+00
 E= -2747.58450585422     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 1.32D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58450585422     IErMin=14 ErrMin= 1.32D-07
 ErrMax= 1.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-12 BMatP= 1.17D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-05-0.271D-02-0.228D-02 0.232D-01 0.540D-01 0.464D-01
 Coeff-Com: -0.241D+00-0.103D+00 0.180D+00 0.345D+00 0.121D+00-0.176D+01
 Coeff-Com:  0.495D-01 0.229D+01
 Coeff:      0.157D-05-0.271D-02-0.228D-02 0.232D-01 0.540D-01 0.464D-01
 Coeff:     -0.241D+00-0.103D+00 0.180D+00 0.345D+00 0.121D+00-0.176D+01
 Coeff:      0.495D-01 0.229D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=2.76D-05 DE=-2.00D-11 OVMax= 1.18D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.22D-07    CP:  1.00D+00  1.03D+00  6.47D-01  1.16D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.93D+00
                    CP:  1.38D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58450585427     Delta-E=       -0.000000000051 Rises=F Damp=F
 DIIS: error= 5.30D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58450585427     IErMin=15 ErrMin= 5.30D-08
 ErrMax= 5.30D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-12 BMatP= 7.15D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.847D-05-0.154D-02-0.134D-02 0.929D-02 0.280D-01 0.236D-01
 Coeff-Com: -0.533D-01-0.823D-01 0.237D-01 0.154D+00 0.206D+00-0.310D+00
 Coeff-Com: -0.625D+00 0.358D+00 0.127D+01
 Coeff:      0.847D-05-0.154D-02-0.134D-02 0.929D-02 0.280D-01 0.236D-01
 Coeff:     -0.533D-01-0.823D-01 0.237D-01 0.154D+00 0.206D+00-0.310D+00
 Coeff:     -0.625D+00 0.358D+00 0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.02D-07 MaxDP=1.38D-05 DE=-5.09D-11 OVMax= 6.00D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.57D-08    CP:  1.00D+00  1.03D+00  6.47D-01  1.16D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.99D+00
                    CP:  1.42D+00  3.00D+00  3.00D+00  3.00D+00  1.61D+00
 E= -2747.58450585429     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 1.34D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58450585429     IErMin=16 ErrMin= 1.34D-08
 ErrMax= 1.34D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.65D-13 BMatP= 1.58D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.234D-05 0.736D-05-0.127D-04-0.116D-02-0.928D-03-0.235D-03
 Coeff-Com:  0.249D-01-0.459D-02-0.266D-01-0.150D-01 0.388D-01 0.209D+00
 Coeff-Com: -0.196D+00-0.282D+00 0.398D+00 0.856D+00
 Coeff:      0.234D-05 0.736D-05-0.127D-04-0.116D-02-0.928D-03-0.235D-03
 Coeff:      0.249D-01-0.459D-02-0.266D-01-0.150D-01 0.388D-01 0.209D+00
 Coeff:     -0.196D+00-0.282D+00 0.398D+00 0.856D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.01D-08 MaxDP=2.63D-06 DE=-1.73D-11 OVMax= 1.14D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  5.52D-09    CP:  1.00D+00  1.03D+00  6.47D-01  1.16D+00  1.14D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.18D+00
 E= -2747.58450585433     Delta-E=       -0.000000000043 Rises=F Damp=F
 DIIS: error= 6.64D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58450585433     IErMin=17 ErrMin= 6.64D-09
 ErrMax= 6.64D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 3.65D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-05 0.552D-03 0.467D-03-0.394D-02-0.105D-01-0.837D-02
 Coeff-Com:  0.305D-01 0.283D-01-0.231D-01-0.602D-01-0.512D-01 0.228D+00
 Coeff-Com:  0.117D+00-0.287D+00-0.257D+00 0.430D+00 0.865D+00
 Coeff:     -0.183D-05 0.552D-03 0.467D-03-0.394D-02-0.105D-01-0.837D-02
 Coeff:      0.305D-01 0.283D-01-0.231D-01-0.602D-01-0.512D-01 0.228D+00
 Coeff:      0.117D+00-0.287D+00-0.257D+00 0.430D+00 0.865D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.97D-09 MaxDP=1.11D-06 DE=-4.27D-11 OVMax= 4.89D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.31D-09    CP:  1.00D+00  1.03D+00  6.47D-01  1.16D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.44D+00  3.00D+00  3.00D+00  3.00D+00  1.76D+00
                    CP:  1.25D+00  1.59D+00
 E= -2747.58450585431     Delta-E=        0.000000000024 Rises=F Damp=F
 DIIS: error= 5.31D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -2747.58450585433     IErMin=18 ErrMin= 5.31D-09
 ErrMax= 5.31D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-14 BMatP= 1.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-06 0.406D-04 0.415D-04-0.314D-04-0.572D-03-0.459D-03
 Coeff-Com: -0.344D-02 0.393D-02 0.343D-02-0.157D-02-0.147D-01-0.300D-01
 Coeff-Com:  0.554D-01 0.431D-01-0.107D+00-0.174D+00 0.875D-01 0.114D+01
 Coeff:     -0.663D-06 0.406D-04 0.415D-04-0.314D-04-0.572D-03-0.459D-03
 Coeff:     -0.344D-02 0.393D-02 0.343D-02-0.157D-02-0.147D-01-0.300D-01
 Coeff:      0.554D-01 0.431D-01-0.107D+00-0.174D+00 0.875D-01 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.66D-09 MaxDP=3.56D-07 DE= 2.36D-11 OVMax= 1.60D-07

 Error on total polarization charges =  0.01504
 SCF Done:  E(UBHandHLYP) =  -2747.58450585     A.U. after   18 cycles
            NFock= 18  Conv=0.37D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739155441311D+03 PE=-9.652394825048D+03 EE= 2.593005812357D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 05:52:00 2021, MaxMem=  4294967296 cpu:      2544.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.17078525D+03


 **** Warning!!: The largest beta MO coefficient is  0.17251355D+03

 Leave Link  801 at Tue Jul 27 05:52:00 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 05:52:01 2021, MaxMem=  4294967296 cpu:         7.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 05:52:01 2021, MaxMem=  4294967296 cpu:         1.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 05:56:23 2021, MaxMem=  4294967296 cpu:      4173.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.76D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 5.98D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.51D-01 5.71D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-03 4.34D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.23D-05 7.54D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.87D-07 3.86D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.60D-09 3.47D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.58D-11 2.42D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.07D-13 1.97D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.76D-15 3.76D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.44D-15 4.52D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 4.84D-15
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.91 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 06:13:49 2021, MaxMem=  4294967296 cpu:     16733.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Tue Jul 27 06:13:58 2021, MaxMem=  4294967296 cpu:       136.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 06:13:58 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 06:17:27 2021, MaxMem=  4294967296 cpu:      3350.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.65988753D-01 5.87960021D+00-2.56432980D+00
 Polarizability= 1.81564158D+02-6.60348103D-01 1.42900547D+02
                -4.35926980D-01-3.46164204D+00 1.43265077D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000142795    0.000053241   -0.000097976
      2        6           0.000324984   -0.000089272    0.000155488
      3        1           0.000004275   -0.000054567    0.000042128
      4        1          -0.000252233    0.000208036   -0.000258805
      5        1          -0.000032583    0.000156677   -0.000036310
      6        6           0.001030418   -0.000455422    0.001478942
      7        8           0.000450352    0.000428052   -0.000048109
      8        8          -0.000715331   -0.000015366   -0.000690237
      9        1           0.000011119   -0.000089175    0.000228158
     10        7          -0.000472199    0.000404235    0.000452011
     11        1          -0.000019756   -0.000214170   -0.000036417
     12        1           0.000222863    0.000230517    0.000061263
     13        1          -0.000059349   -0.000189487    0.000057031
     14        1           0.000073115   -0.000054122   -0.000035697
     15        1           0.000012360   -0.000200643   -0.000058585
     16        6          -0.000135788    0.000124306    0.000062488
     17        7          -0.000425455   -0.000052262    0.000816622
     18        1          -0.000102473   -0.000208353    0.000011529
     19        8           0.000445279   -0.000015120    0.000140070
     20        6           0.000059763   -0.000162625   -0.000240351
     21        1           0.000215252   -0.000354718   -0.000199299
     22        1           0.000460205   -0.000129135    0.000061039
     23        6           0.000337294    0.000120952    0.000238549
     24        8          -0.000051909    0.000164079   -0.000370584
     25        1          -0.000099243    0.000012850   -0.000046447
     26        1          -0.000223323    0.000130572    0.000324738
     27       29          -0.000877308    0.000284575   -0.001844739
     28       17          -0.000037534   -0.000033655   -0.000166500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001844739 RMS     0.000387660
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 06:17:27 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000751851 RMS     0.000214908
 Search for a local minimum.
 Step number  30 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21491D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0  0 -1  0 -1  1  1  1  1  1  0 -1  1  1  0  0  0  0  1  0
 ITU=  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---    0.00060   0.00076   0.00111   0.00126   0.00207
     Eigenvalues ---    0.00273   0.00300   0.00331   0.00418   0.00810
     Eigenvalues ---    0.01013   0.01083   0.01244   0.01320   0.01680
     Eigenvalues ---    0.01882   0.02393   0.02559   0.02859   0.02928
     Eigenvalues ---    0.03052   0.03790   0.03925   0.04292   0.04373
     Eigenvalues ---    0.04604   0.04709   0.04775   0.04824   0.04871
     Eigenvalues ---    0.04944   0.05260   0.05411   0.05931   0.06329
     Eigenvalues ---    0.07782   0.09514   0.11530   0.11998   0.12212
     Eigenvalues ---    0.12608   0.13351   0.13449   0.14045   0.14649
     Eigenvalues ---    0.16200   0.16791   0.16869   0.17102   0.17283
     Eigenvalues ---    0.19291   0.19537   0.21376   0.23969   0.24334
     Eigenvalues ---    0.28807   0.29013   0.31124   0.32378   0.32674
     Eigenvalues ---    0.35733   0.36113   0.36119   0.36317   0.36367
     Eigenvalues ---    0.36490   0.37015   0.37102   0.38147   0.44377
     Eigenvalues ---    0.47083   0.47754   0.48568   0.51669   0.55612
     Eigenvalues ---    0.55927   0.67862   0.83116
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29
 RFO step:  Lambda=-5.24131024D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  1.57D-04 SmlDif=  1.00D-05
 RMS Error=  0.2140570888D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.14228    0.85772
 Iteration  1 RMS(Cart)=  0.05779196 RMS(Int)=  0.00198946
 Iteration  2 RMS(Cart)=  0.00242858 RMS(Int)=  0.00025890
 Iteration  3 RMS(Cart)=  0.00000434 RMS(Int)=  0.00025888
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025888
 ITry= 1 IFail=0 DXMaxC= 3.00D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87896   0.00000   0.00091  -0.00076   0.00016   2.87911
    R2        2.04877   0.00004  -0.00029   0.00040   0.00011   2.04888
    R3        2.05071   0.00033  -0.00243   0.00312   0.00069   2.05140
    R4        2.05190  -0.00004   0.00022   0.00022   0.00045   2.05235
    R5        2.86675  -0.00015  -0.00011  -0.00065  -0.00011   2.86664
    R6        2.78343  -0.00022  -0.00045  -0.00336  -0.00324   2.78020
    R7        2.05616   0.00005  -0.00065   0.00183   0.00119   2.05735
    R8        2.30498   0.00014   0.00012   0.00033   0.00091   2.30589
    R9        2.45952  -0.00005   0.00123  -0.00145  -0.00022   2.45930
   R10        5.20863  -0.00009   0.00352  -0.00550  -0.00257   5.20606
   R11        5.43262   0.00018   0.01098  -0.00079   0.01091   5.44353
   R12        3.80015   0.00012   0.00274   0.00760   0.00993   3.81009
   R13        1.81373   0.00005   0.00107  -0.00109  -0.00002   1.81371
   R14        1.91196   0.00007   0.00011   0.00093   0.00103   1.91299
   R15        1.90796   0.00013   0.00051  -0.00048   0.00000   1.90796
   R16        3.84720   0.00044   0.00354   0.00956   0.01244   3.85964
   R17        4.85257   0.00011   0.02628   0.01729   0.04373   4.89630
   R18        2.04957  -0.00001   0.00027  -0.00038  -0.00011   2.04946
   R19        1.90821   0.00003   0.00001  -0.00011  -0.00010   1.90810
   R20        2.05119  -0.00014   0.00003   0.00032   0.00035   2.05154
   R21        2.88861  -0.00011  -0.00051  -0.00008  -0.00060   2.88802
   R22        2.04801   0.00025   0.00008   0.00054   0.00062   2.04863
   R23        2.77727   0.00016  -0.00017   0.00139   0.00109   2.77836
   R24        1.91173  -0.00008  -0.00027  -0.00035  -0.00055   1.91117
   R25        2.30564   0.00013  -0.00012  -0.00051  -0.00071   2.30493
   R26        3.79771   0.00011   0.01008  -0.00055   0.00923   3.80693
   R27        2.85982   0.00051   0.00029   0.00142   0.00144   2.86127
   R28        2.05335  -0.00002   0.00033  -0.00029   0.00004   2.05339
   R29        4.71816   0.00039  -0.00214   0.00191  -0.00016   4.71800
   R30        2.45954  -0.00026   0.00044   0.00028   0.00072   2.46026
   R31        1.81497  -0.00017  -0.00015  -0.00018  -0.00033   1.81464
   R32        4.63965   0.00017  -0.01495  -0.00967  -0.02462   4.61503
    A1        1.89975   0.00003   0.00106   0.00000   0.00107   1.90082
    A2        1.95742  -0.00031   0.00345  -0.00396  -0.00050   1.95691
    A3        1.94229   0.00015  -0.00574   0.00368  -0.00205   1.94023
    A4        1.86506   0.00006   0.00411  -0.00324   0.00089   1.86595
    A5        1.89847   0.00000   0.00085  -0.00117  -0.00032   1.89816
    A6        1.89848   0.00008  -0.00340   0.00442   0.00102   1.89951
    A7        1.99307  -0.00020  -0.00947   0.00824  -0.00117   1.99190
    A8        1.96622   0.00052  -0.00870   0.01341   0.00451   1.97073
    A9        1.91406  -0.00026   0.00562  -0.00457   0.00103   1.91509
   A10        1.87280  -0.00016   0.00088  -0.00441  -0.00323   1.86957
   A11        1.83200   0.00022   0.00747  -0.00644   0.00094   1.83294
   A12        1.87767  -0.00014   0.00592  -0.00853  -0.00250   1.87517
   A13        2.11502   0.00031   0.00104  -0.00026   0.00093   2.11596
   A14        2.09972  -0.00047  -0.00070  -0.00231  -0.00297   2.09674
   A15        1.39269   0.00018   0.00424  -0.00684  -0.00319   1.38950
   A16        2.06820   0.00016  -0.00015   0.00204   0.00177   2.06997
   A17        2.78624   0.00028  -0.00808   0.00672  -0.00194   2.78430
   A18        2.77785  -0.00021  -0.00089  -0.00757  -0.00861   2.76925
   A19        1.98885  -0.00021   0.00299  -0.00575  -0.00276   1.98609
   A20        1.91707   0.00004  -0.00508   0.00582   0.00085   1.91792
   A21        1.91271   0.00021   0.00264   0.00006   0.00293   1.91564
   A22        1.92901   0.00008   0.00634  -0.01594  -0.01051   1.91850
   A23        1.85675  -0.00002  -0.00279   0.00191  -0.00093   1.85582
   A24        1.92096  -0.00005  -0.01784   0.00281  -0.01487   1.90609
   A25        1.90283  -0.00004   0.00029  -0.00084  -0.00054   1.90229
   A26        1.90311  -0.00002  -0.00022  -0.00065  -0.00087   1.90223
   A27        1.88496  -0.00001  -0.00013  -0.00199  -0.00212   1.88284
   A28        1.93504   0.00015   0.00033   0.00003   0.00036   1.93540
   A29        1.89514   0.00022   0.00042   0.00290   0.00331   1.89845
   A30        1.94174  -0.00030  -0.00068   0.00047  -0.00022   1.94152
   A31        1.91936   0.00018  -0.00158   0.00152  -0.00012   1.91924
   A32        1.85694  -0.00011  -0.00144   0.00007  -0.00139   1.85555
   A33        1.93495  -0.00011   0.00067  -0.00688  -0.00608   1.92887
   A34        2.01283   0.00003  -0.00183   0.00290   0.00144   2.01426
   A35        1.93421  -0.00007  -0.00038   0.00291   0.00265   1.93686
   A36        1.91314   0.00037   0.00309   0.00385   0.00707   1.92022
   A37        1.91163  -0.00029  -0.00044  -0.00161  -0.00210   1.90953
   A38        1.86843  -0.00012   0.00066   0.00257   0.00290   1.87133
   A39        1.93206   0.00019  -0.00072  -0.00344  -0.00412   1.92794
   A40        1.90369  -0.00008  -0.00217  -0.00423  -0.00637   1.89732
   A41        0.92415   0.00075  -0.00026   0.00298   0.00276   0.92692
   A42        2.11697   0.00047   0.00173   0.00251   0.00410   2.12107
   A43        2.07444  -0.00026   0.00093  -0.00217  -0.00122   2.07322
   A44        2.09105  -0.00021  -0.00257  -0.00013  -0.00262   2.08843
   A45        1.98859  -0.00053  -0.00151  -0.00038  -0.00189   1.98670
   A46        1.01286  -0.00016  -0.00061  -0.00242  -0.00248   1.01038
   A47        1.29724  -0.00005  -0.00376   0.00469   0.00090   1.29814
   A48        2.00602   0.00008  -0.00023   0.00020   0.00071   2.00673
   A49        2.76148  -0.00006   0.00264  -0.00920  -0.00698   2.75450
   A50        1.66084   0.00002  -0.01252  -0.00278  -0.01543   1.64540
   A51        1.41342  -0.00010  -0.00437  -0.00300  -0.00712   1.40630
   A52        1.71028   0.00002  -0.00444   0.00696   0.00175   1.71203
   A53        3.01059   0.00004  -0.01866   0.00757  -0.01140   2.99919
   A54        1.73056   0.00006  -0.01527   0.00501  -0.01032   1.72024
   A55        2.84092  -0.00020  -0.04828  -0.01582  -0.06388   2.77704
   A56        1.80477   0.00010   0.01939  -0.00390   0.01497   1.81975
   A57        1.68362   0.00007   0.03046   0.00853   0.03884   1.72246
   A58        1.48324   0.00000   0.01777  -0.01080   0.00744   1.49068
   A59        1.40754   0.00010   0.04161   0.02213   0.06388   1.47143
   A60        1.50190   0.00000  -0.00486   0.00959   0.00447   1.50637
   A61        1.74482   0.00013   0.01948   0.00763   0.02717   1.77199
   A62        1.29943  -0.00001  -0.00037  -0.00075  -0.00147   1.29796
   A63        2.89212  -0.00010   0.00493  -0.00510  -0.00017   2.89195
   A64        3.30325   0.00002  -0.00400   0.00488   0.00162   3.30487
   A65        3.56770  -0.00027   0.00796  -0.02003  -0.01213   3.55556
   A66        3.10179  -0.00026  -0.06241  -0.03197  -0.09444   3.00735
    D1       -3.12277  -0.00001  -0.01179   0.01575   0.00395  -3.11882
    D2       -0.98048   0.00004  -0.02470   0.02703   0.00229  -0.97819
    D3        1.11023   0.00002  -0.01907   0.02184   0.00279   1.11302
    D4        1.10049   0.00009  -0.01968   0.02214   0.00246   1.10296
    D5       -3.04040   0.00013  -0.03259   0.03342   0.00080  -3.03960
    D6       -0.94969   0.00012  -0.02696   0.02823   0.00130  -0.94839
    D7       -1.03072   0.00010  -0.01359   0.01657   0.00298  -1.02774
    D8        1.11156   0.00014  -0.02650   0.02785   0.00132   1.11289
    D9       -3.08091   0.00013  -0.02087   0.02266   0.00182  -3.07909
   D10        2.43069   0.00047  -0.07705   0.08382   0.00651   2.43720
   D11       -0.73513   0.00050  -0.06290   0.05822  -0.00421  -0.73933
   D12        2.46722   0.00052  -0.03764   0.07381   0.03617   2.50339
   D13        0.23836   0.00006  -0.05991   0.06396   0.00396   0.24231
   D14       -2.92746   0.00009  -0.04576   0.03836  -0.00676  -2.93422
   D15        0.27489   0.00012  -0.02050   0.05395   0.03362   0.30851
   D16       -1.75575   0.00018  -0.07052   0.07852   0.00775  -1.74801
   D17        1.36162   0.00021  -0.05638   0.05292  -0.00297   1.35865
   D18       -1.71922   0.00024  -0.03112   0.06851   0.03741  -1.68181
   D19       -0.48189  -0.00011   0.02512  -0.09530  -0.07022  -0.55211
   D20        1.55199   0.00002   0.02034  -0.08959  -0.06915   1.48284
   D21       -2.60481  -0.00012   0.04664  -0.09224  -0.04552  -2.65033
   D22        1.72641  -0.00013   0.00770  -0.07865  -0.07101   1.65540
   D23       -2.52290   0.00000   0.00292  -0.07294  -0.06994  -2.59284
   D24       -0.39651  -0.00014   0.02921  -0.07559  -0.04631  -0.44282
   D25       -2.59352  -0.00001   0.01954  -0.09213  -0.07261  -2.66613
   D26       -0.55964   0.00012   0.01476  -0.08642  -0.07154  -0.63118
   D27        1.56674  -0.00003   0.04105  -0.08907  -0.04791   1.51883
   D28       -0.02190  -0.00004   0.01450   0.00584   0.02068  -0.00123
   D29       -3.13970  -0.00006   0.00060   0.03105   0.03130  -3.10840
   D30        0.01612   0.00017  -0.04058   0.05879   0.01799   0.03411
   D31        3.13413   0.00020  -0.02680   0.03383   0.00754  -3.14151
   D32        2.98510  -0.00004  -0.10815   0.01115  -0.09730   2.88780
   D33       -0.22286  -0.00008   0.01669  -0.04317  -0.02650  -0.24935
   D34        0.05020  -0.00011   0.01349  -0.05625  -0.04269   0.00751
   D35       -3.05159   0.00015   0.07589  -0.02428   0.05175  -2.99984
   D36        0.37705  -0.00012   0.10150  -0.03368   0.06744   0.44449
   D37        1.42492  -0.00002   0.06036  -0.03149   0.02887   1.45379
   D38        3.06998   0.00014   0.07557  -0.00113   0.07459  -3.13862
   D39       -2.94014   0.00011   0.07237  -0.01421   0.05839  -2.88175
   D40        0.24125   0.00037   0.13478   0.01775   0.15283   0.39408
   D41       -2.61329   0.00010   0.16038   0.00836   0.16852  -2.44477
   D42       -1.56543   0.00020   0.11924   0.01054   0.12995  -1.43548
   D43       -0.09652   0.00008   0.06814  -0.02777   0.04075  -0.05577
   D44       -2.96754  -0.00041   0.07795  -0.04868   0.02943  -2.93811
   D45        0.24156   0.00011  -0.01740   0.04540   0.02790   0.26946
   D46        0.35021   0.00019  -0.00399   0.05778   0.05378   0.40400
   D47        1.47115   0.00019   0.05498   0.06590   0.12035   1.59150
   D48       -2.68300   0.00014   0.00861   0.05333   0.06260  -2.62040
   D49       -1.36521   0.00015   0.01648   0.05419   0.07076  -1.29445
   D50       -1.87906   0.00004  -0.00346   0.04672   0.04315  -1.83591
   D51       -1.77041   0.00012   0.00996   0.05910   0.06903  -1.70137
   D52       -0.64947   0.00012   0.06892   0.06722   0.13560  -0.51387
   D53        1.47957   0.00007   0.02256   0.05465   0.07785   1.55742
   D54        2.79735   0.00008   0.03043   0.05551   0.08601   2.88336
   D55        1.11490   0.00005  -0.00598   0.01358   0.00768   1.12258
   D56       -3.10977   0.00010  -0.00349   0.02089   0.01732  -3.09245
   D57       -1.02173   0.00006  -0.00453   0.01707   0.01254  -1.00920
   D58       -0.98021   0.00002  -0.00641   0.01501   0.00869  -0.97152
   D59        1.07830   0.00007  -0.00391   0.02232   0.01833   1.09663
   D60       -3.11684   0.00003  -0.00495   0.01850   0.01355  -3.10330
   D61       -3.09113  -0.00016  -0.00670   0.01100   0.00438  -3.08675
   D62       -1.03262  -0.00011  -0.00421   0.01831   0.01402  -1.01859
   D63        1.05542  -0.00016  -0.00525   0.01449   0.00924   1.06466
   D64       -0.54761   0.00019   0.00477   0.03256   0.03734  -0.51027
   D65       -2.63317  -0.00016   0.00084   0.02467   0.02543  -2.60773
   D66        1.57709  -0.00010   0.00346   0.03015   0.03366   1.61075
   D67       -2.59629   0.00028   0.00712   0.03570   0.04278  -2.55351
   D68        1.60134  -0.00006   0.00318   0.02782   0.03088   1.63222
   D69       -0.47159  -0.00001   0.00581   0.03330   0.03910  -0.43249
   D70        2.12133   0.00038  -0.00059   0.00139   0.00074   2.12207
   D71       -2.07535   0.00047  -0.00300  -0.00055  -0.00358  -2.07893
   D72       -0.08382   0.00009   0.03048  -0.00852   0.02208  -0.06174
   D73        3.09881  -0.00020   0.02806  -0.01426   0.01383   3.11265
   D74        2.71997   0.00024  -0.01403   0.02312   0.00907   2.72904
   D75        1.64066   0.00031  -0.05742   0.01217  -0.04455   1.59610
   D76       -0.52712   0.00033  -0.02245   0.02412   0.00155  -0.52557
   D77       -1.80897   0.00035  -0.01846   0.02388   0.00552  -1.80345
   D78       -1.76406  -0.00067  -0.02350  -0.02422  -0.04776  -1.81182
   D79        1.33611  -0.00038  -0.02098  -0.01847  -0.03941   1.29670
   D80        0.33501  -0.00061  -0.02181  -0.01703  -0.03879   0.29621
   D81       -2.84801  -0.00032  -0.01929  -0.01128  -0.03044  -2.87845
   D82        2.42623  -0.00049  -0.02349  -0.02199  -0.04555   2.38068
   D83       -0.75678  -0.00020  -0.02097  -0.01625  -0.03720  -0.79398
   D84       -2.07733   0.00014  -0.01756  -0.01164  -0.02871  -2.10604
   D85        2.53667  -0.00018   0.02333   0.01759   0.04084   2.57751
   D86       -1.56252   0.00007   0.05480  -0.00518   0.04955  -1.51297
   D87       -1.76180   0.00013   0.06600   0.01083   0.07700  -1.68480
   D88        1.32454  -0.00012   0.00566  -0.02032  -0.01474   1.30980
   D89        3.09603   0.00002   0.02756  -0.01510   0.01253   3.10856
   D90       -3.09016  -0.00005  -0.01151  -0.00172  -0.01320  -3.10336
   D91        0.09185  -0.00036  -0.01399  -0.00744  -0.02145   0.07040
         Item               Value     Threshold  Converged?
 Maximum Force            0.000752     0.000450     NO 
 RMS     Force            0.000215     0.000300     YES
 Maximum Displacement     0.300320     0.001800     NO 
 RMS     Displacement     0.058101     0.001200     NO 
 Predicted change in Energy=-2.677842D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 06:17:27 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.888235    4.914526    1.280404
      2          6           0       -9.224112    4.386803    0.014827
      3          1           0      -10.635033    4.200579    1.609203
      4          1           0      -10.403556    5.854671    1.110109
      5          1           0       -9.162123    5.051862    2.076278
      6          6           0       -8.131038    5.284969   -0.532583
      7          8           0       -7.095312    4.820364   -0.980203
      8          8           0       -8.301627    6.574668   -0.567661
      9          1           0       -9.138597    6.864756   -0.198204
     10          7           0       -8.637739    3.049011    0.190769
     11          1           0       -9.959656    4.318056   -0.784871
     12          1           0       -8.315608    2.936827    1.143880
     13          1           0       -9.345920    2.344167    0.045629
     14          1           0       -4.943612   -0.322760    1.078941
     15          1           0       -6.963958    0.419546    0.048934
     16          6           0       -4.544074    0.551919    0.577443
     17          7           0       -6.582566    0.829803   -0.791169
     18          1           0       -4.803225    1.436882    1.150389
     19          8           0       -5.160970    2.831125   -1.754188
     20          6           0       -5.127123    0.626010   -0.833294
     21          1           0       -3.464479    0.456711    0.551734
     22          1           0       -7.029165    0.357568   -1.566005
     23          6           0       -4.531380    1.801195   -1.579340
     24          8           0       -3.306855    1.733107   -2.016235
     25          1           0       -4.886763   -0.286699   -1.371719
     26          1           0       -2.889745    0.880544   -1.870404
     27         29           0       -7.060783    2.807148   -1.084476
     28         17           0       -8.308366    2.529389   -3.165478
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.523560   0.000000
     3  H    1.084221   2.137151   0.000000
     4  H    1.085555   2.178387   1.743186   0.000000
     5  H    1.086055   2.166962   1.764172   1.766109   0.000000
     6  C    2.551840   1.516961   3.468882   2.861352   2.814894
     7  O    3.594388   2.389529   4.429309   4.047675   3.696941
     8  O    2.947666   2.444795   3.977413   2.784136   3.170142
     9  H    2.559616   2.488563   3.550194   2.081364   2.908678
    10  N    2.496235   1.471216   2.706889   3.440207   2.800274
    11  H    2.150870   1.088701   2.490287   2.479755   3.059527
    12  H    2.530432   2.050017   2.682038   3.588103   2.461570
    13  H    2.902674   2.046496   2.748244   3.817768   3.389532
    14  H    7.205487   6.452519   7.289310   8.244551   6.904859
    15  H    5.502068   4.566025   5.496130   6.519012   5.513656
    16  C    6.934446   6.076646   7.174749   7.920634   6.619846
    17  N    5.648347   4.503292   5.791926   6.592733   5.718579
    18  H    6.161837   5.434682   6.469815   7.133175   5.738060
    19  O    5.991356   4.696666   6.569108   6.695576   5.967694
    20  C    6.747390   5.625672   7.005741   7.678311   6.658453
    21  H    7.852879   6.993373   8.157919   8.809118   7.476817
    22  H    6.086230   4.852995   6.152477   6.983284   6.312855
    23  C    6.823991   5.590033   7.292354   7.625370   6.736035
    24  O    8.018966   6.795678   8.540165   8.782055   7.876989
    25  H    7.687731   6.525084   7.878082   8.620377   7.659479
    26  H    8.670609   7.481453   9.117005   9.491193   8.504053
    27  Cu   4.245961   2.895474   4.687518   5.027697   4.409619
    28  Cl   5.286845   3.795118   5.568109   5.807578   5.879437
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.220225   0.000000
     8  O    1.301405   2.168633   0.000000
     9  H    1.903342   2.994341   0.959775   0.000000
    10  N    2.404058   2.624490   3.621940   3.868084   0.000000
    11  H    2.083847   2.914607   2.808655   2.739343   2.076010
    12  H    2.891084   3.090075   4.020380   4.231682   1.012311
    13  H    3.233973   3.499874   4.400433   4.531905   1.009649
    14  H    6.648558   5.943199   7.846151   8.419584   5.079789
    15  H    5.037120   4.521458   6.328908   6.806678   3.120215
    16  C    6.041542   5.211017   7.190548   7.846221   4.810725
    17  N    4.723679   4.027806   6.000717   6.580696   3.180066
    18  H    5.358592   4.608800   6.448826   7.076438   4.268878
    19  O    4.041655   2.880592   5.028489   5.874759   3.989769
    20  C    5.551561   4.635510   6.747931   7.444274   4.386805
    21  H    6.801808   5.879732   7.879115   8.591919   5.797666
    22  H    5.153773   4.501566   6.424032   6.975965   3.594111
    23  C    5.117609   4.006008   6.166386   6.983813   4.642468
    24  O    6.171685   4.995691   7.105409   7.977987   5.917837
    25  H    6.501766   5.577909   7.706242   8.402294   5.257200
    26  H    6.975663   5.831075   7.962955   8.812219   6.479978
    27  Cu   2.754929   2.016211   4.000126   4.644026   2.042434
    28  Cl   3.815338   3.390500   4.807596   5.318779   3.412167
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.886307   0.000000
    13  H    2.227698   1.618316   0.000000
    14  H    7.083196   4.690360   5.249814   0.000000
    15  H    4.986764   3.059831   3.062339   2.386154   0.000000
    16  C    6.735593   4.498122   5.152931   1.084525   2.480460
    17  N    4.855171   3.344757   3.260315   2.740782   1.009725
    18  H    6.215720   3.819255   4.762325   1.766679   2.630008
    19  O    5.116437   4.285057   4.581515   4.245098   3.509662
    20  C    6.081687   4.406305   4.639269   2.142542   2.048149
    21  H    7.673580   5.480426   6.197579   1.753100   3.535611
    22  H    4.988328   3.956134   3.451274   3.436294   1.617444
    23  C    6.035889   4.798538   5.110297   3.427474   3.236922
    24  O    7.242788   6.043416   6.410537   4.060256   4.400542
    25  H    6.876220   5.336322   5.367906   2.451585   2.613767
    26  H    7.935900   6.538669   6.891703   3.790112   4.527205
    27  Cu   3.282693   2.560659   2.591011   4.354206   2.644737
    28  Cl   3.404904   4.328582   3.379649   6.121390   4.073243
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.470985   0.000000
    18  H    1.085627   2.702638   0.000000
    19  O    3.318410   2.636974   3.241676   0.000000
    20  C    1.528272   1.470245   2.167354   2.389921   0.000000
    21  H    1.084091   3.415415   1.763907   3.719300   2.170565
    22  H    3.287525   1.011349   3.674034   3.105487   2.055891
    23  C    2.492501   2.402537   2.767317   1.219718   1.514118
    24  O    3.106941   3.612067   3.514880   2.170727   2.436881
    25  H    2.149406   2.111720   3.055935   3.153141   1.086606
    26  H    2.972668   3.847629   3.618855   2.996119   2.479162
    27  Cu   3.765880   2.055386   3.459598   2.014542   2.925661
    28  Cl   5.664780   3.391801   5.666241   3.462497   4.379752
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.147486   0.000000
    23  C    2.736309   2.884990   0.000000
    24  O    2.872019   3.993796   1.301912   0.000000
    25  H    2.505039   2.245599   2.128075   2.644074   0.000000
    26  H    2.525214   4.183414   1.904542   0.960266   2.366268
    27  Cu   4.597297   2.496660   2.766715   4.014189   3.792197
    28  Cl   6.448015   2.985209   4.160736   5.193259   4.780720
                   26         27         28
    26  H    0.000000
    27  Cu   4.661227   0.000000
    28  Cl   5.810107   2.442167   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.06D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.799344    1.576131   -0.513111
      2          6           0        2.744905    0.480349   -0.420074
      3          1           0        3.941476    1.839409   -1.555233
      4          1           0        4.763222    1.249067   -0.135753
      5          1           0        3.491984    2.463479    0.032469
      6          6           0        2.429549    0.042004    0.997521
      7          8           0        1.284616   -0.195076    1.346619
      8          8           0        3.390815   -0.125897    1.858585
      9          1           0        4.261683    0.080326    1.511846
     10          7           0        1.470135    0.857037   -1.050586
     11          1           0        3.103312   -0.417913   -0.920013
     12          1           0        1.325263    1.855256   -0.964885
     13          1           0        1.507229    0.659464   -2.040020
     14          1           0       -3.299863    2.597064   -1.204485
     15          1           0       -1.504765    1.200730   -1.926707
     16          6           0       -3.111067    2.095321   -0.261720
     17          7           0       -1.664574    0.401228   -1.331053
     18          1           0       -2.242751    2.544807    0.210061
     19          8           0       -1.574723   -0.484493    1.151094
     20          6           0       -2.878281    0.608462   -0.527568
     21          1           0       -3.973874    2.249879    0.376190
     22          1           0       -1.778223   -0.393308   -1.946376
     23          6           0       -2.680668   -0.127349    0.780899
     24          8           0       -3.704237   -0.356452    1.552126
     25          1           0       -3.744834    0.192230   -1.034073
     26          1           0       -4.542792   -0.076317    1.177345
     27         29           0       -0.072674   -0.126359   -0.142726
     28         17           0        0.303947   -2.349516   -1.080760
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8224477      0.3141835      0.3020718
 Leave Link  202 at Tue Jul 27 06:17:27 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.3556894117 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2201
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     135
 GePol: Fraction of low-weight points (<1% of avg)   =       6.13%
 GePol: Cavity surface area                          =    296.447 Ang**2
 GePol: Cavity volume                                =    305.513 Ang**3
 Leave Link  301 at Tue Jul 27 06:17:27 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.43D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.24D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 06:17:28 2021, MaxMem=  4294967296 cpu:         9.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 06:17:28 2021, MaxMem=  4294967296 cpu:         1.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999328   -0.036393   -0.001275   -0.004087 Ang=  -4.20 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04827816167    
 Leave Link  401 at Tue Jul 27 06:17:31 2021, MaxMem=  4294967296 cpu:        40.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14533203.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.33D-15 for    303.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.75D-15 for   1844   1766.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for    153.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.83D-13 for   1955   1534.
 E= -2747.57533823186    
 DIIS: error= 6.07D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.57533823186     IErMin= 1 ErrMin= 6.07D-03
 ErrMax= 6.07D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.62D-02 BMatP= 5.62D-02
 IDIUse=3 WtCom= 9.39D-01 WtEn= 6.07D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.444 Goal=   None    Shift=    0.000
 GapD=    0.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=2.71D-03 MaxDP=3.86D-01              OVMax= 1.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.08D-03    CP:  9.77D-01
 E= -2747.58419821853     Delta-E=       -0.008859986669 Rises=F Damp=F
 DIIS: error= 3.92D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58419821853     IErMin= 2 ErrMin= 3.92D-04
 ErrMax= 3.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.36D-04 BMatP= 5.62D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.92D-03
 Coeff-Com: -0.493D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.491D-01 0.105D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.31D-04 MaxDP=9.76D-02 DE=-8.86D-03 OVMax= 4.65D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.93D-04    CP:  9.77D-01  1.11D+00
 E= -2747.58454960667     Delta-E=       -0.000351388144 Rises=F Damp=F
 DIIS: error= 1.03D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58454960667     IErMin= 3 ErrMin= 1.03D-04
 ErrMax= 1.03D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.68D-05 BMatP= 6.36D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.03D-03
 Coeff-Com: -0.113D-01 0.770D-01 0.934D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.113D-01 0.769D-01 0.934D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.27D-04 MaxDP=3.03D-02 DE=-3.51D-04 OVMax= 1.63D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.47D-04    CP:  9.75D-01  1.13D+00  8.50D-01
 E= -2747.58456701477     Delta-E=       -0.000017408094 Rises=F Damp=F
 DIIS: error= 1.34D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58456701477     IErMin= 3 ErrMin= 1.03D-04
 ErrMax= 1.34D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-05 BMatP= 7.68D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03
 Coeff-Com:  0.398D-03-0.109D+00 0.562D+00 0.546D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.398D-03-0.108D+00 0.562D+00 0.547D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.29D-04 MaxDP=1.69D-02 DE=-1.74D-05 OVMax= 7.37D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.72D-05    CP:  9.76D-01  1.12D+00  9.36D-01  6.56D-01
 E= -2747.58458183403     Delta-E=       -0.000014819269 Rises=F Damp=F
 DIIS: error= 5.48D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58458183403     IErMin= 5 ErrMin= 5.48D-05
 ErrMax= 5.48D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.70D-06 BMatP= 7.68D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.773D-03-0.431D-01 0.142D+00 0.193D+00 0.708D+00
 Coeff:      0.773D-03-0.431D-01 0.142D+00 0.193D+00 0.708D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.43D-05 MaxDP=7.69D-03 DE=-1.48D-05 OVMax= 6.48D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.85D-05    CP:  9.76D-01  1.13D+00  9.63D-01  7.40D-01  8.40D-01
 E= -2747.58458462998     Delta-E=       -0.000002795948 Rises=F Damp=F
 DIIS: error= 5.23D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58458462998     IErMin= 6 ErrMin= 5.23D-05
 ErrMax= 5.23D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 3.70D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.186D-03 0.119D-01-0.916D-01-0.707D-01 0.249D+00 0.901D+00
 Coeff:      0.186D-03 0.119D-01-0.916D-01-0.707D-01 0.249D+00 0.901D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.17D-05 MaxDP=2.11D-03 DE=-2.80D-06 OVMax= 9.18D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  9.11D-06    CP:  9.76D-01  1.13D+00  9.71D-01  7.41D-01  1.07D+00
                    CP:  1.64D+00
 E= -2747.58458770784     Delta-E=       -0.000003077854 Rises=F Damp=F
 DIIS: error= 4.72D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58458770784     IErMin= 7 ErrMin= 4.72D-05
 ErrMax= 4.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 1.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-03 0.263D-01-0.103D+00-0.124D+00-0.274D+00 0.321D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.326D-03 0.263D-01-0.103D+00-0.124D+00-0.274D+00 0.321D+00
 Coeff:      0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=3.11D-03 DE=-3.08D-06 OVMax= 1.30D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.53D-06    CP:  9.76D-01  1.13D+00  9.58D-01  8.03D-01  1.32D+00
                    CP:  2.70D+00  1.89D+00
 E= -2747.58459146439     Delta-E=       -0.000003756556 Rises=F Damp=F
 DIIS: error= 4.05D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58459146439     IErMin= 8 ErrMin= 4.05D-05
 ErrMax= 4.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-07 BMatP= 1.39D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-03-0.185D-02 0.485D-01 0.193D-01-0.303D+00-0.685D+00
 Coeff-Com:  0.347D+00 0.158D+01
 Coeff:     -0.269D-03-0.185D-02 0.485D-01 0.193D-01-0.303D+00-0.685D+00
 Coeff:      0.347D+00 0.158D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.50D-05 MaxDP=5.03D-03 DE=-3.76D-06 OVMax= 2.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.84D-05    CP:  9.76D-01  1.13D+00  9.54D-01  8.56D-01  1.77D+00
                    CP:  3.00D+00  3.00D+00  2.26D+00
 E= -2747.58459626027     Delta-E=       -0.000004795880 Rises=F Damp=F
 DIIS: error= 2.83D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58459626027     IErMin= 9 ErrMin= 2.83D-05
 ErrMax= 2.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-07 BMatP= 9.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-03-0.382D-01 0.174D+00 0.182D+00 0.187D+00-0.914D+00
 Coeff-Com: -0.137D+01 0.107D+01 0.171D+01
 Coeff:      0.287D-03-0.382D-01 0.174D+00 0.182D+00 0.187D+00-0.914D+00
 Coeff:     -0.137D+01 0.107D+01 0.171D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.52D-05 MaxDP=8.78D-03 DE=-4.80D-06 OVMax= 3.71D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.29D-05    CP:  9.76D-01  1.14D+00  9.62D-01  9.58D-01  2.39D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58460080867     Delta-E=       -0.000004548401 Rises=F Damp=F
 DIIS: error= 8.67D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58460080867     IErMin=10 ErrMin= 8.67D-06
 ErrMax= 8.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.65D-08 BMatP= 5.80D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.143D-03-0.942D-02 0.316D-01 0.394D-01 0.127D+00-0.533D-01
 Coeff-Com: -0.422D+00-0.150D+00 0.428D+00 0.101D+01
 Coeff:      0.143D-03-0.942D-02 0.316D-01 0.394D-01 0.127D+00-0.533D-01
 Coeff:     -0.422D+00-0.150D+00 0.428D+00 0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.28D-05 MaxDP=2.57D-03 DE=-4.55D-06 OVMax= 1.08D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.62D-05    CP:  9.76D-01  1.14D+00  9.59D-01  9.84D-01  2.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -2747.58460125425     Delta-E=       -0.000000445578 Rises=F Damp=F
 DIIS: error= 5.11D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58460125425     IErMin=11 ErrMin= 5.11D-06
 ErrMax= 5.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-08 BMatP= 9.65D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-04 0.475D-02-0.253D-01-0.263D-01 0.638D-02 0.162D+00
 Coeff-Com:  0.162D+00-0.287D+00-0.206D+00 0.327D+00 0.882D+00
 Coeff:     -0.102D-04 0.475D-02-0.253D-01-0.263D-01 0.638D-02 0.162D+00
 Coeff:      0.162D+00-0.287D+00-0.206D+00 0.327D+00 0.882D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.21D-06 MaxDP=6.38D-04 DE=-4.46D-07 OVMax= 3.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.86D-06    CP:  9.76D-01  1.14D+00  9.59D-01  9.90D-01  2.66D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.58D+00
                    CP:  1.26D+00
 E= -2747.58460133137     Delta-E=       -0.000000077123 Rises=F Damp=F
 DIIS: error= 4.90D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58460133137     IErMin=12 ErrMin= 4.90D-06
 ErrMax= 4.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.48D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.252D-04 0.144D-02-0.388D-02-0.628D-02-0.216D-01-0.787D-02
 Coeff-Com:  0.795D-01 0.318D-01-0.574D-01-0.214D+00-0.154D-01 0.121D+01
 Coeff:     -0.252D-04 0.144D-02-0.388D-02-0.628D-02-0.216D-01-0.787D-02
 Coeff:      0.795D-01 0.318D-01-0.574D-01-0.214D+00-0.154D-01 0.121D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.28D-06 MaxDP=3.31D-04 DE=-7.71D-08 OVMax= 1.76D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.39D-06    CP:  9.76D-01  1.14D+00  9.60D-01  9.86D-01  2.68D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.63D+00
                    CP:  1.36D+00  1.86D+00
 E= -2747.58460138135     Delta-E=       -0.000000049977 Rises=F Damp=F
 DIIS: error= 4.30D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58460138135     IErMin=13 ErrMin= 4.30D-06
 ErrMax= 4.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-08 BMatP= 1.99D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-05-0.422D-02 0.235D-01 0.241D-01-0.156D-01-0.156D+00
 Coeff-Com: -0.139D+00 0.290D+00 0.189D+00-0.392D+00-0.871D+00 0.352D+00
 Coeff-Com:  0.170D+01
 Coeff:      0.248D-05-0.422D-02 0.235D-01 0.241D-01-0.156D-01-0.156D+00
 Coeff:     -0.139D+00 0.290D+00 0.189D+00-0.392D+00-0.871D+00 0.352D+00
 Coeff:      0.170D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.14D-06 MaxDP=6.34D-04 DE=-5.00D-08 OVMax= 3.12D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  9.76D-01  1.14D+00  9.61D-01  9.83D-01  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.48D+00  3.00D+00  2.92D+00
 E= -2747.58460145913     Delta-E=       -0.000000077779 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58460145913     IErMin=14 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.78D-09 BMatP= 1.54D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.266D-04-0.342D-02 0.146D-01 0.181D-01 0.920D-02-0.479D-01
 Coeff-Com: -0.161D+00 0.112D+00 0.143D+00 0.276D-01-0.411D+00-0.117D+01
 Coeff-Com:  0.780D+00 0.169D+01
 Coeff:      0.266D-04-0.342D-02 0.146D-01 0.181D-01 0.920D-02-0.479D-01
 Coeff:     -0.161D+00 0.112D+00 0.143D+00 0.276D-01-0.411D+00-0.117D+01
 Coeff:      0.780D+00 0.169D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.64D-06 MaxDP=9.68D-04 DE=-7.78D-08 OVMax= 4.71D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  5.16D-06    CP:  9.76D-01  1.14D+00  9.61D-01  9.82D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58460152829     Delta-E=       -0.000000069164 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58460152829     IErMin=15 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-09 BMatP= 8.78D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.714D-05 0.514D-03-0.426D-02-0.298D-02 0.592D-02 0.522D-01
 Coeff-Com: -0.924D-02-0.672D-01-0.272D-01 0.157D+00 0.187D+00-0.572D+00
 Coeff-Com: -0.415D+00 0.700D+00 0.996D+00
 Coeff:      0.714D-05 0.514D-03-0.426D-02-0.298D-02 0.592D-02 0.522D-01
 Coeff:     -0.924D-02-0.672D-01-0.272D-01 0.157D+00 0.187D+00-0.572D+00
 Coeff:     -0.415D+00 0.700D+00 0.996D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.63D-06 MaxDP=4.34D-04 DE=-6.92D-08 OVMax= 2.12D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.58D-06    CP:  9.76D-01  1.14D+00  9.62D-01  9.81D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.71D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
 E= -2747.58460153997     Delta-E=       -0.000000011678 Rises=F Damp=F
 DIIS: error= 4.54D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58460153997     IErMin=16 ErrMin= 4.54D-07
 ErrMax= 4.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-10 BMatP= 2.53D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.421D-05 0.119D-02-0.599D-02-0.611D-02-0.151D-02 0.402D-01
 Coeff-Com:  0.370D-01-0.582D-01-0.535D-01 0.622D-01 0.198D+00 0.632D-01
 Coeff-Com: -0.413D+00-0.130D+00 0.454D+00 0.812D+00
 Coeff:     -0.421D-05 0.119D-02-0.599D-02-0.611D-02-0.151D-02 0.402D-01
 Coeff:      0.370D-01-0.582D-01-0.535D-01 0.622D-01 0.198D+00 0.632D-01
 Coeff:     -0.413D+00-0.130D+00 0.454D+00 0.812D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=1.70D-04 DE=-1.17D-08 OVMax= 6.25D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.84D-07    CP:  9.76D-01  1.14D+00  9.62D-01  9.82D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.37D+00
 E= -2747.58460154122     Delta-E=       -0.000000001246 Rises=F Damp=F
 DIIS: error= 1.78D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58460154122     IErMin=17 ErrMin= 1.78D-07
 ErrMax= 1.78D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 6.99D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.233D-05 0.143D-03-0.401D-03-0.516D-03-0.242D-02-0.138D-02
 Coeff-Com:  0.857D-02 0.328D-02-0.661D-02-0.198D-01 0.684D-02 0.148D+00
 Coeff-Com: -0.413D-02-0.196D+00-0.130D+00 0.180D+00 0.101D+01
 Coeff:     -0.233D-05 0.143D-03-0.401D-03-0.516D-03-0.242D-02-0.138D-02
 Coeff:      0.857D-02 0.328D-02-0.661D-02-0.198D-01 0.684D-02 0.148D+00
 Coeff:     -0.413D-02-0.196D+00-0.130D+00 0.180D+00 0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.50D-07 MaxDP=4.83D-05 DE=-1.25D-09 OVMax= 1.72D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.48D-07    CP:  9.76D-01  1.14D+00  9.62D-01  9.82D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.73D+00  3.00D+00  3.00D+00  3.00D+00  1.71D+00
                    CP:  1.50D+00  1.57D+00
 E= -2747.58460154136     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 8.16D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58460154136     IErMin=18 ErrMin= 8.16D-08
 ErrMax= 8.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-11 BMatP= 1.14D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.632D-06-0.252D-03 0.131D-02 0.133D-02-0.137D-03-0.918D-02
 Coeff-Com: -0.722D-02 0.139D-01 0.110D-01-0.172D-01-0.438D-01 0.101D-01
 Coeff-Com:  0.908D-01-0.132D-02-0.122D+00-0.154D+00 0.167D+00 0.106D+01
 Coeff:      0.632D-06-0.252D-03 0.131D-02 0.133D-02-0.137D-03-0.918D-02
 Coeff:     -0.722D-02 0.139D-01 0.110D-01-0.172D-01-0.438D-01 0.101D-01
 Coeff:      0.908D-01-0.132D-02-0.122D+00-0.154D+00 0.167D+00 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=2.46D-05 DE=-1.46D-10 OVMax= 4.85D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.87D-08    CP:  9.76D-01  1.14D+00  9.62D-01  9.82D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.54D+00  1.76D+00  1.19D+00
 E= -2747.58460154137     Delta-E=       -0.000000000009 Rises=F Damp=F
 DIIS: error= 3.49D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58460154137     IErMin=19 ErrMin= 3.49D-08
 ErrMax= 3.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D-12 BMatP= 1.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.451D-06-0.636D-04 0.283D-03 0.286D-03 0.388D-03-0.133D-02
 Coeff-Com: -0.241D-02 0.170D-02 0.284D-02 0.743D-04-0.852D-02-0.223D-01
 Coeff-Com:  0.144D-01 0.332D-01 0.379D-02-0.513D-01-0.141D+00 0.158D+00
 Coeff-Com:  0.101D+01
 Coeff:      0.451D-06-0.636D-04 0.283D-03 0.286D-03 0.388D-03-0.133D-02
 Coeff:     -0.241D-02 0.170D-02 0.284D-02 0.743D-04-0.852D-02-0.223D-01
 Coeff:      0.144D-01 0.332D-01 0.379D-02-0.513D-01-0.141D+00 0.158D+00
 Coeff:      0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.57D-08 MaxDP=6.77D-06 DE=-9.09D-12 OVMax= 1.20D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.85D-08    CP:  9.76D-01  1.14D+00  9.62D-01  9.82D-01  2.72D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.74D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.53D+00  1.75D+00  1.16D+00  1.44D+00
 E= -2747.58460154136     Delta-E=        0.000000000013 Rises=F Damp=F
 DIIS: error= 3.03D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58460154137     IErMin=20 ErrMin= 3.03D-08
 ErrMax= 3.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-12 BMatP= 4.55D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.921D-07 0.591D-04-0.311D-03-0.319D-03 0.151D-03 0.224D-02
 Coeff-Com:  0.164D-02-0.366D-02-0.246D-02 0.480D-02 0.107D-01-0.650D-02
 Coeff-Com: -0.224D-01 0.482D-02 0.344D-01 0.360D-01-0.654D-01-0.279D+00
 Coeff-Com:  0.131D+00 0.115D+01
 Coeff:     -0.921D-07 0.591D-04-0.311D-03-0.319D-03 0.151D-03 0.224D-02
 Coeff:      0.164D-02-0.366D-02-0.246D-02 0.480D-02 0.107D-01-0.650D-02
 Coeff:     -0.224D-01 0.482D-02 0.344D-01 0.360D-01-0.654D-01-0.279D+00
 Coeff:      0.131D+00 0.115D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.59D-08 MaxDP=8.03D-06 DE= 1.27D-11 OVMax= 8.22D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58460154138     Delta-E=       -0.000000000019 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58460154138     IErMin=20 ErrMin= 2.52D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-13 BMatP= 1.70D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-04-0.134D-03-0.140D-03-0.205D-04 0.703D-03 0.101D-02
 Coeff-Com: -0.127D-02-0.114D-02 0.103D-02 0.449D-02 0.466D-02-0.783D-02
 Coeff-Com: -0.865D-02 0.507D-02 0.206D-01 0.284D-01-0.958D-01-0.273D+00
 Coeff-Com:  0.208D+00 0.111D+01
 Coeff:      0.268D-04-0.134D-03-0.140D-03-0.205D-04 0.703D-03 0.101D-02
 Coeff:     -0.127D-02-0.114D-02 0.103D-02 0.449D-02 0.466D-02-0.783D-02
 Coeff:     -0.865D-02 0.507D-02 0.206D-01 0.284D-01-0.958D-01-0.273D+00
 Coeff:      0.208D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.09D-08 MaxDP=3.63D-06 DE=-1.91D-11 OVMax= 7.53D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.98D-08    CP:  1.00D+00
 E= -2747.58460154140     Delta-E=       -0.000000000024 Rises=F Damp=F
 DIIS: error= 2.06D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58460154140     IErMin=20 ErrMin= 2.06D-08
 ErrMax= 2.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-13 BMatP= 7.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.712D-05 0.504D-05-0.754D-04-0.221D-03 0.112D-03 0.376D-03
 Coeff-Com:  0.421D-04-0.880D-03-0.959D-03 0.367D-02 0.302D-02-0.468D-02
 Coeff-Com: -0.801D-02-0.337D-02 0.300D-01 0.553D-01-0.131D+00-0.323D+00
 Coeff-Com:  0.317D+00 0.106D+01
 Coeff:      0.712D-05 0.504D-05-0.754D-04-0.221D-03 0.112D-03 0.376D-03
 Coeff:      0.421D-04-0.880D-03-0.959D-03 0.367D-02 0.302D-02-0.468D-02
 Coeff:     -0.801D-02-0.337D-02 0.300D-01 0.553D-01-0.131D+00-0.323D+00
 Coeff:      0.317D+00 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.91D-08 MaxDP=2.43D-06 DE=-2.36D-11 OVMax= 7.35D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  7.92D-09    CP:  1.00D+00  1.57D+00
 E= -2747.58460154138     Delta-E=        0.000000000026 Rises=F Damp=F
 DIIS: error= 1.69D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58460154140     IErMin=20 ErrMin= 1.69D-08
 ErrMax= 1.69D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-13 BMatP= 3.98D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.112D-04-0.119D-04 0.249D-03-0.289D-03-0.242D-04-0.322D-04
 Coeff-Com:  0.562D-03-0.127D-03-0.509D-02-0.904D-03 0.811D-02 0.623D-02
 Coeff-Com: -0.705D-02-0.433D-01 0.134D-02 0.275D+00 0.147D+00-0.100D+01
 Coeff-Com: -0.737D+00 0.236D+01
 Coeff:      0.112D-04-0.119D-04 0.249D-03-0.289D-03-0.242D-04-0.322D-04
 Coeff:      0.562D-03-0.127D-03-0.509D-02-0.904D-03 0.811D-02 0.623D-02
 Coeff:     -0.705D-02-0.433D-01 0.134D-02 0.275D+00 0.147D+00-0.100D+01
 Coeff:     -0.737D+00 0.236D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.33D-08 MaxDP=3.61D-06 DE= 2.64D-11 OVMax= 1.33D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.57D-08    CP:  1.00D+00  1.71D+00  3.00D+00
 E= -2747.58460154142     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.00D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58460154142     IErMin=20 ErrMin= 1.00D-08
 ErrMax= 1.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.96D-14 BMatP= 2.44D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.645D-04 0.511D-04-0.595D-04-0.212D-03 0.704D-04 0.425D-03
 Coeff-Com:  0.402D-03-0.187D-02-0.143D-02 0.202D-02 0.416D-02 0.296D-02
 Coeff-Com: -0.101D-01-0.337D-01 0.331D-01 0.176D+00-0.608D-01-0.529D+00
 Coeff-Com: -0.355D+00 0.177D+01
 Coeff:      0.645D-04 0.511D-04-0.595D-04-0.212D-03 0.704D-04 0.425D-03
 Coeff:      0.402D-03-0.187D-02-0.143D-02 0.202D-02 0.416D-02 0.296D-02
 Coeff:     -0.101D-01-0.337D-01 0.331D-01 0.176D+00-0.608D-01-0.529D+00
 Coeff:     -0.355D+00 0.177D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=2.04D-06 DE=-4.73D-11 OVMax= 1.19D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  2.21D+00  3.00D+00  1.54D+00
 E= -2747.58460154139     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 4.05D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58460154142     IErMin=20 ErrMin= 4.05D-09
 ErrMax= 4.05D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-14 BMatP= 9.96D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.65D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.102D-03-0.129D-03-0.216D-04 0.754D-04 0.292D-03 0.432D-03
 Coeff-Com: -0.527D-03-0.113D-02 0.352D-03 0.326D-02 0.725D-02-0.151D-01
 Coeff-Com: -0.603D-01 0.279D-01 0.235D+00 0.335D-01-0.725D+00 0.352D+00
 Coeff-Com:  0.114D+01
 Coeff:      0.102D-03-0.129D-03-0.216D-04 0.754D-04 0.292D-03 0.432D-03
 Coeff:     -0.527D-03-0.113D-02 0.352D-03 0.326D-02 0.725D-02-0.151D-01
 Coeff:     -0.603D-01 0.279D-01 0.235D+00 0.335D-01-0.725D+00 0.352D+00
 Coeff:      0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=1.23D-06 DE= 3.55D-11 OVMax= 5.73D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.77D-09    CP:  1.00D+00  2.56D+00  3.00D+00  1.75D+00  1.41D+00
 E= -2747.58460154139     Delta-E=       -0.000000000005 Rises=F Damp=F
 DIIS: error= 1.32D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58460154142     IErMin=20 ErrMin= 1.32D-09
 ErrMax= 1.32D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.77D-15 BMatP= 2.86D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.365D-04 0.142D-04 0.386D-05 0.144D-03 0.765D-03
 Coeff-Com: -0.113D-04-0.128D-02-0.968D-03 0.721D-03 0.536D-02-0.152D-03
 Coeff-Com: -0.377D-01-0.222D-01 0.146D+00 0.140D+00-0.290D+00-0.230D+00
 Coeff-Com:  0.366D+00 0.923D+00
 Coeff:      0.120D-04-0.365D-04 0.142D-04 0.386D-05 0.144D-03 0.765D-03
 Coeff:     -0.113D-04-0.128D-02-0.968D-03 0.721D-03 0.536D-02-0.152D-03
 Coeff:     -0.377D-01-0.222D-01 0.146D+00 0.140D+00-0.290D+00-0.230D+00
 Coeff:      0.366D+00 0.923D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.08D-09 MaxDP=4.76D-07 DE=-5.46D-12 OVMax= 1.97D-07

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58460154     A.U. after   26 cycles
            NFock= 26  Conv=0.51D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739149755056D+03 PE=-9.649800706594D+03 EE= 2.591710660585D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 06:21:21 2021, MaxMem=  4294967296 cpu:      3654.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16681862D+03


 **** Warning!!: The largest beta MO coefficient is  0.17266688D+03

 Leave Link  801 at Tue Jul 27 06:21:21 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 06:21:23 2021, MaxMem=  4294967296 cpu:        30.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 06:21:23 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 06:25:45 2021, MaxMem=  4294967296 cpu:      4174.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.53D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.23D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 6.12D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-03 4.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.30D-05 7.12D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-07 4.12D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-09 3.52D-06.
     33 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.57D-11 2.38D-07.
      4 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.10D-13 1.90D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.50D-15 2.92D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 8.15D-16 2.83D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      155.97 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 06:43:12 2021, MaxMem=  4294967296 cpu:     16738.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Tue Jul 27 06:43:20 2021, MaxMem=  4294967296 cpu:       137.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 06:43:20 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 06:46:50 2021, MaxMem=  4294967296 cpu:      3348.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.93450216D-01 6.04430574D+00-2.15036354D+00
 Polarizability= 1.81831829D+02-1.00154945D+00 1.43357552D+02
                -5.64647416D-01-3.89021126D+00 1.42721229D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000241564   -0.000262561    0.000071282
      2        6           0.000131158    0.000154994    0.000285938
      3        1          -0.000082339   -0.000024035   -0.000071552
      4        1          -0.000301489    0.000112548    0.000011885
      5        1          -0.000327712    0.000218722   -0.000125839
      6        6           0.000605348   -0.000331640    0.000026624
      7        8          -0.000435995    0.000149992    0.000021070
      8        8          -0.000147391   -0.000087531   -0.000012947
      9        1           0.000215295    0.000077899   -0.000042276
     10        7           0.000112770    0.000178079    0.000172892
     11        1           0.000123154    0.000108151    0.000083541
     12        1          -0.000144119   -0.000161963   -0.000184172
     13        1          -0.000108595   -0.000096844   -0.000151119
     14        1          -0.000051637   -0.000051653    0.000030776
     15        1           0.000012446    0.000107607    0.000069627
     16        6          -0.000024484    0.000086369   -0.000156155
     17        7           0.000080070   -0.000015117    0.000061940
     18        1           0.000174999   -0.000079114   -0.000010231
     19        8          -0.000050937    0.000099317   -0.000052897
     20        6           0.000096725    0.000006910   -0.000131341
     21        1          -0.000043995    0.000033379    0.000201822
     22        1          -0.000117015    0.000013909   -0.000079773
     23        6          -0.000091369   -0.000028614    0.000321605
     24        8          -0.000022339    0.000031470    0.000009360
     25        1           0.000145327   -0.000035939   -0.000109722
     26        1           0.000015120   -0.000072560   -0.000166027
     27       29           0.000012749   -0.000082442   -0.000011754
     28       17          -0.000017309   -0.000049331   -0.000062556
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000605348 RMS     0.000152510
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 06:46:50 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000402549 RMS     0.000111851
 Search for a local minimum.
 Step number  31 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11185D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -9.57D-05 DEPred=-2.68D-04 R= 3.57D-01
 Trust test= 3.57D-01 RLast= 5.15D-01 DXMaxT set to 7.50D-01
 ITU=  0  0  0 -1  0 -1  1  1  1  1  1  0 -1  1  1  0  0  0  0  1
 ITU=  0  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---   -0.00066   0.00029   0.00078   0.00106   0.00242
     Eigenvalues ---    0.00282   0.00303   0.00322   0.00543   0.00632
     Eigenvalues ---    0.00966   0.01050   0.01295   0.01373   0.01571
     Eigenvalues ---    0.01894   0.02398   0.02464   0.02799   0.03043
     Eigenvalues ---    0.03118   0.03818   0.03920   0.04268   0.04316
     Eigenvalues ---    0.04578   0.04749   0.04784   0.04824   0.04882
     Eigenvalues ---    0.05005   0.05234   0.05405   0.06111   0.06241
     Eigenvalues ---    0.07505   0.09231   0.11551   0.11774   0.12282
     Eigenvalues ---    0.12592   0.13320   0.13348   0.14474   0.14634
     Eigenvalues ---    0.15967   0.16722   0.16815   0.16980   0.17443
     Eigenvalues ---    0.18878   0.19294   0.21587   0.23748   0.24339
     Eigenvalues ---    0.28675   0.28987   0.31129   0.32021   0.32723
     Eigenvalues ---    0.35754   0.36064   0.36139   0.36254   0.36344
     Eigenvalues ---    0.36484   0.36984   0.37059   0.38216   0.44481
     Eigenvalues ---    0.47086   0.47935   0.48567   0.51689   0.55862
     Eigenvalues ---    0.55960   0.67619   0.83444
 Eigenvalue     1 is  -6.56D-04 should be greater than     0.000000 Eigenvector:
                          D41       D36       D40       D42       D32
   1                   -0.37429  -0.28797  -0.23992  -0.21770   0.21340
                          D10       D16       D39       D11       D38
   1                    0.18758   0.17739  -0.17115   0.16385  -0.15691
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-8.86959828D-04 EMin=-6.56024612D-04
 Quintic linear search produced a step of -0.49047.
 Iteration  1 RMS(Cart)=  0.13521262 RMS(Int)=  0.01881678
 Iteration  2 RMS(Cart)=  0.02482089 RMS(Int)=  0.00227190
 Iteration  3 RMS(Cart)=  0.00045129 RMS(Int)=  0.00201424
 Iteration  4 RMS(Cart)=  0.00000406 RMS(Int)=  0.00201423
 Iteration  5 RMS(Cart)=  0.00000002 RMS(Int)=  0.00201423
 ITry= 1 IFail=0 DXMaxC= 6.86D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87911   0.00013  -0.00008  -0.00528  -0.00535   2.87376
    R2        2.04888   0.00004  -0.00006   0.00012   0.00006   2.04894
    R3        2.05140   0.00024  -0.00034   0.00359   0.00325   2.05465
    R4        2.05235  -0.00027  -0.00022   0.00100   0.00079   2.05313
    R5        2.86664   0.00019   0.00005  -0.00257   0.00027   2.86692
    R6        2.78020   0.00025   0.00159  -0.00407   0.00111   2.78131
    R7        2.05735  -0.00015  -0.00058   0.00184   0.00126   2.05861
    R8        2.30589  -0.00040  -0.00045  -0.00092  -0.00112   2.30477
    R9        2.45930  -0.00002   0.00011  -0.00056  -0.00045   2.45885
   R10        5.20606  -0.00012   0.00126   0.00889   0.00525   5.21131
   R11        5.44353   0.00007  -0.00535  -0.00840  -0.00515   5.43838
   R12        3.81009  -0.00010  -0.00487   0.03310   0.02292   3.83301
   R13        1.81371  -0.00018   0.00001   0.00145   0.00146   1.81517
   R14        1.91299  -0.00019  -0.00051  -0.00031  -0.00082   1.91217
   R15        1.90796   0.00012   0.00000   0.00040  -0.00093   1.90703
   R16        3.85964   0.00013  -0.00610  -0.01256  -0.01942   3.84022
   R17        4.89630   0.00000  -0.02145  -0.02744  -0.04749   4.84881
   R18        2.04946   0.00006   0.00005   0.00049   0.00054   2.05000
   R19        1.90810   0.00002   0.00005  -0.00025  -0.00019   1.90791
   R20        2.05154  -0.00011  -0.00017  -0.00023  -0.00040   2.05114
   R21        2.88802   0.00009   0.00029   0.00110   0.00139   2.88940
   R22        2.04863  -0.00004  -0.00031   0.00065   0.00034   2.04898
   R23        2.77836   0.00019  -0.00053   0.00149   0.00155   2.77991
   R24        1.91117   0.00018   0.00027   0.00002   0.00130   1.91247
   R25        2.30493   0.00002   0.00035   0.00086   0.00116   2.30609
   R26        3.80693  -0.00007  -0.00453  -0.02974  -0.04026   3.76667
   R27        2.86127  -0.00018  -0.00071  -0.00176  -0.00225   2.85902
   R28        2.05339   0.00012  -0.00002   0.00030   0.00028   2.05367
   R29        4.71800  -0.00001   0.00008   0.02367   0.02328   4.74128
   R30        2.46026   0.00004  -0.00035  -0.00100  -0.00135   2.45891
   R31        1.81464   0.00005   0.00016  -0.00006   0.00011   1.81474
   R32        4.61503   0.00007   0.01208   0.00072   0.01280   4.62782
    A1        1.90082  -0.00013  -0.00053   0.00301   0.00235   1.90317
    A2        1.95691   0.00005   0.00025  -0.02446  -0.02421   1.93270
    A3        1.94023   0.00035   0.00101   0.01784   0.01886   1.95909
    A4        1.86595  -0.00009  -0.00044  -0.00674  -0.00733   1.85862
    A5        1.89816  -0.00001   0.00016   0.00021   0.00024   1.89840
    A6        1.89951  -0.00019  -0.00050   0.00969   0.00932   1.90882
    A7        1.99190   0.00028   0.00057   0.01745   0.01747   2.00937
    A8        1.97073   0.00014  -0.00221   0.02701   0.02551   1.99624
    A9        1.91509  -0.00024  -0.00051  -0.01066  -0.01078   1.90431
   A10        1.86957  -0.00018   0.00158  -0.00463  -0.00357   1.86600
   A11        1.83294  -0.00005  -0.00046  -0.02007  -0.02057   1.81237
   A12        1.87517   0.00002   0.00122  -0.01406  -0.01378   1.86140
   A13        2.11596   0.00006  -0.00046  -0.00552  -0.01229   2.10367
   A14        2.09674   0.00008   0.00146  -0.00581  -0.00342   2.09332
   A15        1.38950   0.00013   0.00157  -0.02321  -0.02325   1.36625
   A16        2.06997  -0.00015  -0.00087   0.01035   0.01439   2.08437
   A17        2.78430  -0.00023   0.00095   0.03741   0.03627   2.82057
   A18        2.76925   0.00015   0.00422  -0.01407  -0.01691   2.75234
   A19        1.98609   0.00024   0.00135  -0.01376  -0.01240   1.97369
   A20        1.91792  -0.00002  -0.00042   0.00927   0.01025   1.92817
   A21        1.91564   0.00003  -0.00143  -0.00312  -0.00719   1.90845
   A22        1.91850   0.00001   0.00516  -0.02250  -0.02253   1.89597
   A23        1.85582   0.00002   0.00046   0.00093   0.00282   1.85864
   A24        1.90609   0.00010   0.00729   0.02837   0.03794   1.94404
   A25        1.90229  -0.00002   0.00027  -0.00024   0.00003   1.90232
   A26        1.90223  -0.00005   0.00043   0.00024   0.00067   1.90290
   A27        1.88284  -0.00008   0.00104  -0.00096   0.00008   1.88292
   A28        1.93540   0.00009  -0.00018   0.00146   0.00128   1.93668
   A29        1.89845  -0.00021  -0.00163  -0.00083  -0.00245   1.89600
   A30        1.94152   0.00025   0.00011   0.00025   0.00036   1.94188
   A31        1.91924   0.00003   0.00006   0.00111   0.00058   1.91982
   A32        1.85555   0.00009   0.00068   0.00140   0.00103   1.85658
   A33        1.92887  -0.00007   0.00298  -0.00042   0.00556   1.93443
   A34        2.01426   0.00010  -0.00070   0.00824   0.00828   2.02255
   A35        1.93686  -0.00002  -0.00130   0.00279   0.00132   1.93818
   A36        1.92022   0.00005  -0.00347  -0.00219  -0.00591   1.91431
   A37        1.90953  -0.00001   0.00103  -0.00160  -0.00058   1.90895
   A38        1.87133  -0.00008  -0.00142   0.00133   0.00007   1.87140
   A39        1.92794   0.00008   0.00202   0.00124   0.00338   1.93132
   A40        1.89732  -0.00002   0.00312  -0.00161   0.00167   1.89899
   A41        0.92692   0.00011  -0.00136  -0.00107  -0.00279   0.92412
   A42        2.12107   0.00006  -0.00201   0.00227  -0.00068   2.12039
   A43        2.07322  -0.00007   0.00060  -0.00206  -0.00087   2.07235
   A44        2.08843   0.00001   0.00128  -0.00014   0.00151   2.08994
   A45        1.98670   0.00010   0.00093  -0.00228  -0.00135   1.98535
   A46        1.01038   0.00003   0.00122  -0.00434  -0.00105   1.00933
   A47        1.29814   0.00006  -0.00044   0.00906   0.00929   1.30743
   A48        2.00673  -0.00003  -0.00035  -0.00093   0.00445   2.01118
   A49        2.75450   0.00009   0.00342  -0.00228  -0.00939   2.74511
   A50        1.64540   0.00005   0.00757   0.01682   0.02395   1.66936
   A51        1.40630  -0.00007   0.00349  -0.00023   0.00533   1.41163
   A52        1.71203  -0.00004  -0.00086   0.01111   0.01152   1.72354
   A53        2.99919   0.00003   0.00559   0.07344   0.08057   3.07975
   A54        1.72024   0.00002   0.00506   0.03372   0.03908   1.75932
   A55        2.77704   0.00005   0.03133   0.06942   0.09831   2.87534
   A56        1.81975   0.00004  -0.00734  -0.04347  -0.05320   1.76655
   A57        1.72246  -0.00001  -0.01905  -0.04713  -0.06472   1.65773
   A58        1.49068   0.00001  -0.00365  -0.04276  -0.04695   1.44373
   A59        1.47143  -0.00006  -0.03133  -0.04876  -0.07924   1.39219
   A60        1.50637  -0.00006  -0.00219   0.01647   0.01590   1.52227
   A61        1.77199  -0.00004  -0.01333  -0.02542  -0.03722   1.73477
   A62        1.29796   0.00000   0.00072   0.03295   0.03266   1.33061
   A63        2.89195   0.00004   0.00008   0.00833   0.00528   2.89723
   A64        3.30487   0.00003  -0.00079   0.00812   0.01374   3.31861
   A65        3.55556  -0.00006   0.00595   0.01368   0.02073   3.57630
   A66        3.00735   0.00010   0.04632   0.07507   0.11746   3.12481
    D1       -3.11882  -0.00007  -0.00194   0.00872   0.00637  -3.11245
    D2       -0.97819   0.00002  -0.00112   0.03792   0.03736  -0.94082
    D3        1.11302  -0.00003  -0.00137   0.03041   0.02892   1.14195
    D4        1.10296   0.00010  -0.00121   0.02993   0.02823   1.13118
    D5       -3.03960   0.00018  -0.00039   0.05914   0.05922  -2.98038
    D6       -0.94839   0.00014  -0.00064   0.05163   0.05078  -0.89761
    D7       -1.02774   0.00004  -0.00146   0.02191   0.02009  -1.00765
    D8        1.11289   0.00013  -0.00065   0.05112   0.05109   1.16398
    D9       -3.07909   0.00009  -0.00089   0.04361   0.04265  -3.03644
   D10        2.43720   0.00030  -0.00319   0.20189   0.19875   2.63594
   D11       -0.73933   0.00015   0.00206   0.16909   0.16831  -0.57102
   D12        2.50339   0.00024  -0.01774   0.13096   0.11470   2.61809
   D13        0.24231   0.00006  -0.00194   0.15807   0.15522   0.39754
   D14       -2.93422  -0.00009   0.00332   0.12527   0.12479  -2.80943
   D15        0.30851   0.00000  -0.01649   0.08714   0.07117   0.37968
   D16       -1.74801   0.00013  -0.00380   0.18515   0.18132  -1.56669
   D17        1.35865  -0.00001   0.00146   0.15235   0.15088   1.50953
   D18       -1.68181   0.00007  -0.01835   0.11422   0.09727  -1.58455
   D19       -0.55211  -0.00018   0.03444  -0.13720  -0.10317  -0.65528
   D20        1.48284  -0.00015   0.03392  -0.13250  -0.09801   1.38483
   D21       -2.65033  -0.00030   0.02233  -0.16394  -0.14219  -2.79253
   D22        1.65540   0.00014   0.03483  -0.09940  -0.06465   1.59075
   D23       -2.59284   0.00017   0.03430  -0.09469  -0.05950  -2.65233
   D24       -0.44282   0.00002   0.02272  -0.12614  -0.10368  -0.54650
   D25       -2.66613   0.00001   0.03561  -0.13106  -0.09588  -2.76201
   D26       -0.63118   0.00004   0.03509  -0.12636  -0.09072  -0.72191
   D27        1.51883  -0.00011   0.02350  -0.15780  -0.13490   1.38393
   D28       -0.00123  -0.00009  -0.01014   0.01200  -0.00077  -0.00199
   D29       -3.10840   0.00005  -0.01535   0.04462   0.02986  -3.07855
   D30        0.03411   0.00009  -0.00882   0.12941   0.12156   0.15567
   D31       -3.14151  -0.00004  -0.00370   0.09716   0.09094  -3.05057
   D32        2.88780   0.00002   0.04772   0.21226   0.26153  -3.13386
   D33       -0.24935  -0.00002   0.01300  -0.07114  -0.05890  -0.30825
   D34        0.00751   0.00001   0.02094  -0.08242  -0.06170  -0.05419
   D35       -2.99984  -0.00009  -0.02538  -0.15749  -0.17916   3.10418
   D36        0.44449  -0.00007  -0.03308  -0.28810  -0.31903   0.12546
   D37        1.45379  -0.00006  -0.01416  -0.13723  -0.15035   1.30344
   D38       -3.13862   0.00002  -0.03658  -0.14131  -0.18041   2.96416
   D39       -2.88175   0.00006  -0.02864  -0.15259  -0.18321  -3.06496
   D40        0.39408  -0.00004  -0.07496  -0.22765  -0.30067   0.09341
   D41       -2.44477  -0.00002  -0.08266  -0.35826  -0.44054  -2.88531
   D42       -1.43548  -0.00002  -0.06374  -0.20740  -0.27186  -1.70733
   D43       -0.05577  -0.00001  -0.01999  -0.14873  -0.16947  -0.22524
   D44       -2.93811  -0.00019  -0.01443  -0.13511  -0.15014  -3.08824
   D45        0.26946   0.00003  -0.01368   0.07388   0.05960   0.32905
   D46        0.40400  -0.00002  -0.02638   0.06631   0.04062   0.44461
   D47        1.59150  -0.00005  -0.05903  -0.03257  -0.09482   1.49668
   D48       -2.62040  -0.00004  -0.03070   0.00540  -0.02593  -2.64633
   D49       -1.29445  -0.00004  -0.03471   0.02490  -0.00920  -1.30365
   D50       -1.83591  -0.00002  -0.02116   0.05861   0.03737  -1.79855
   D51       -1.70137  -0.00007  -0.03386   0.05103   0.01839  -1.68299
   D52       -0.51387  -0.00010  -0.06651  -0.04785  -0.11705  -0.63092
   D53        1.55742  -0.00009  -0.03818  -0.00988  -0.04816   1.50926
   D54        2.88336  -0.00009  -0.04219   0.00963  -0.03143   2.85194
   D55        1.12258   0.00002  -0.00377  -0.00908  -0.01281   1.10977
   D56       -3.09245  -0.00006  -0.00850  -0.00710  -0.01564  -3.10809
   D57       -1.00920  -0.00006  -0.00615  -0.01140  -0.01754  -1.02673
   D58       -0.97152   0.00002  -0.00426  -0.00985  -0.01407  -0.98559
   D59        1.09663  -0.00006  -0.00899  -0.00786  -0.01690   1.07973
   D60       -3.10330  -0.00006  -0.00664  -0.01216  -0.01879  -3.12209
   D61       -3.08675   0.00005  -0.00215  -0.00996  -0.01207  -3.09882
   D62       -1.01859  -0.00003  -0.00688  -0.00798  -0.01490  -1.03350
   D63        1.06466  -0.00003  -0.00453  -0.01228  -0.01680   1.04786
   D64       -0.51027   0.00005  -0.01831   0.04191   0.02377  -0.48650
   D65       -2.60773   0.00005  -0.01248   0.04213   0.03016  -2.57757
   D66        1.61075   0.00007  -0.01651   0.04260   0.02623   1.63699
   D67       -2.55351  -0.00004  -0.02098   0.03976   0.01881  -2.53470
   D68        1.63222  -0.00004  -0.01514   0.03999   0.02519   1.65741
   D69       -0.43249  -0.00002  -0.01918   0.04046   0.02127  -0.41122
   D70        2.12207   0.00000  -0.00036  -0.00208  -0.00252   2.11955
   D71       -2.07893   0.00005   0.00176  -0.00014   0.00185  -2.07708
   D72       -0.06174  -0.00005  -0.01083  -0.01860  -0.02824  -0.08998
   D73        3.11265  -0.00016  -0.00678  -0.02113  -0.02702   3.08563
   D74        2.72904   0.00003  -0.00445  -0.01031  -0.01568   2.71337
   D75        1.59610   0.00007   0.02185   0.05419   0.08056   1.67666
   D76       -0.52557   0.00005  -0.00076   0.03664   0.03461  -0.49096
   D77       -1.80345   0.00006  -0.00271  -0.00437  -0.00621  -1.80966
   D78       -1.81182  -0.00005   0.02343  -0.01415   0.00908  -1.80274
   D79        1.29670   0.00005   0.01933  -0.01163   0.00780   1.30450
   D80        0.29621  -0.00009   0.01903  -0.01123   0.00732   0.30353
   D81       -2.87845   0.00001   0.01493  -0.00872   0.00604  -2.87242
   D82        2.38068  -0.00005   0.02234  -0.00989   0.01229   2.39297
   D83       -0.79398   0.00005   0.01825  -0.00737   0.01101  -0.78297
   D84       -2.10604  -0.00007   0.01408   0.08561   0.10052  -2.00552
   D85        2.57751  -0.00002  -0.02003  -0.10669  -0.12800   2.44952
   D86       -1.51297  -0.00009  -0.02430  -0.09947  -0.12144  -1.63440
   D87       -1.68480  -0.00014  -0.03777  -0.10901  -0.14590  -1.83070
   D88        1.30980  -0.00005   0.00723  -0.03221  -0.02634   1.28346
   D89        3.10856  -0.00007  -0.00615  -0.06812  -0.07316   3.03540
   D90       -3.10336   0.00020   0.00647   0.00968   0.01629  -3.08707
   D91        0.07040   0.00010   0.01052   0.00715   0.01753   0.08793
         Item               Value     Threshold  Converged?
 Maximum Force            0.000403     0.000450     YES
 RMS     Force            0.000112     0.000300     YES
 Maximum Displacement     0.685919     0.001800     NO 
 RMS     Displacement     0.152953     0.001200     NO 
 Predicted change in Energy=-7.314399D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 06:46:54 2021, MaxMem=  4294967296 cpu:        58.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0      -10.074352    4.925103    1.114129
      2          6           0       -9.200016    4.407364   -0.017283
      3          1           0      -10.855323    4.200990    1.317479
      4          1           0      -10.574919    5.845513    0.823533
      5          1           0       -9.508969    5.094937    2.026224
      6          6           0       -8.032182    5.301247   -0.389768
      7          8           0       -7.010062    4.824155   -0.853614
      8          8           0       -8.143580    6.593261   -0.283320
      9          1           0       -8.948156    6.866254    0.164769
     10          7           0       -8.653246    3.059205    0.205701
     11          1           0       -9.791485    4.357162   -0.930721
     12          1           0       -8.404745    2.934481    1.178626
     13          1           0       -9.363658    2.372283    0.001133
     14          1           0       -4.775753   -0.263739    1.110101
     15          1           0       -6.866157    0.473028    0.240792
     16          6           0       -4.408400    0.579563    0.535029
     17          7           0       -6.562655    0.826736   -0.654816
     18          1           0       -4.595683    1.493698    1.089477
     19          8           0       -5.214080    2.783344   -1.797891
     20          6           0       -5.117552    0.606187   -0.819318
     21          1           0       -3.337361    0.459990    0.415760
     22          1           0       -7.086518    0.317441   -1.355102
     23          6           0       -4.581865    1.749709   -1.652591
     24          8           0       -3.405303    1.653803   -2.199964
     25          1           0       -4.929383   -0.327175   -1.343213
     26          1           0       -2.992084    0.795159   -2.080810
     27         29           0       -7.044397    2.802054   -1.008850
     28         17           0       -8.363735    2.520996   -3.052782
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.520727   0.000000
     3  H    1.084254   2.136403   0.000000
     4  H    1.087275   2.160000   1.739847   0.000000
     5  H    1.086471   2.178102   1.764689   1.773719   0.000000
     6  C    2.563913   1.517106   3.477842   2.869466   2.839099
     7  O    3.643086   2.380980   4.459597   4.069913   3.822477
     8  O    2.909208   2.442330   3.954626   2.774105   3.072988
     9  H    2.436733   2.478451   3.474142   2.030329   2.630037
    10  N    2.515226   1.471805   2.718247   3.440647   2.861952
    11  H    2.141024   1.089369   2.492096   2.430301   3.060662
    12  H    2.598909   2.057192   2.762003   3.648267   2.570079
    13  H    2.874149   2.041732   2.702221   3.769193   3.396314
    14  H    7.416147   6.531791   7.545725   8.428250   7.208191
    15  H    5.556636   4.581757   5.565105   6.554242   5.615538
    16  C    7.163944   6.157654   7.435710   8.114150   6.973383
    17  N    5.679594   4.492551   5.805388   6.593322   5.838345
    18  H    6.464593   5.560058   6.823819   7.400019   6.163343
    19  O    6.057165   4.657864   6.598400   6.707260   6.197854
    20  C    6.852819   5.635488   7.100037   7.741599   6.894239
    21  H    8.112460   7.080962   8.445587   9.030636   7.884484
    22  H    6.021196   4.794174   6.035605   6.890208   6.334517
    23  C    6.921364   5.573570   7.361139   7.669647   7.000042
    24  O    8.133931   6.776791   8.623420   8.838289   8.182714
    25  H    7.752139   6.512469   7.918353   8.641119   7.856527
    26  H    8.799011   7.472924   9.218382   9.562461   8.821882
    27  Cu   4.265561   2.864773   4.678887   5.008479   4.532450
    28  Cl   5.105790   3.670423   5.303732   5.564851   5.808015
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219630   0.000000
     8  O    1.301168   2.177116   0.000000
     9  H    1.896251   2.993908   0.960548   0.000000
    10  N    2.401470   2.633865   3.603949   3.818674   0.000000
    11  H    2.068592   2.821407   2.852166   2.864759   2.066817
    12  H    2.863608   3.105802   3.948691   4.096589   1.011876
    13  H    3.241059   3.504523   4.402971   4.516104   1.009156
    14  H    6.619894   5.893638   7.765457   8.315010   5.186024
    15  H    5.006887   4.488957   6.274053   6.724124   3.143760
    16  C    6.023400   5.168514   7.126418   7.763309   4.927048
    17  N    4.717097   4.027288   5.990838   6.545083   3.177259
    18  H    5.338082   4.549370   6.362207   6.975920   4.437983
    19  O    4.032908   2.877868   5.038984   5.870734   3.989780
    20  C    5.542849   4.623205   6.729725   7.404755   4.423697
    21  H    6.791759   5.843456   7.823392   8.519639   5.921037
    22  H    5.163766   4.535174   6.453837   6.975863   3.522501
    23  C    5.110071   3.998340   6.166093   6.967519   4.663064
    24  O    6.163495   4.985788   7.107956   7.967737   5.941657
    25  H    6.497350   5.577197   7.703691   8.376752   5.266295
    26  H    6.969005   5.820907   7.961587   8.796341   6.511742
    27  Cu   2.757707   2.028342   4.013458   4.638902   2.032156
    28  Cl   3.864113   3.460247   4.929678   5.438332   3.315297
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.897657   0.000000
    13  H    2.234084   1.619281   0.000000
    14  H    7.118654   4.837652   5.406227   0.000000
    15  H    5.001648   3.050497   3.146763   2.380822   0.000000
    16  C    6.737676   4.683015   5.296554   1.084811   2.477599
    17  N    4.792220   3.346250   3.265670   2.738081   1.009622
    18  H    6.267135   4.073420   4.968902   1.766758   2.630035
    19  O    4.917471   4.366101   4.541416   4.234768   3.496162
    20  C    5.993987   4.496484   4.671366   2.143888   2.049192
    21  H    7.658765   5.690646   6.336012   1.753530   3.533156
    22  H    4.880194   3.873809   3.353672   3.428503   1.618531
    23  C    5.870268   4.902436   5.097838   3.424038   3.229985
    24  O    7.049996   6.168422   6.392421   4.063451   4.396480
    25  H    6.764111   5.392236   5.362568   2.458938   2.626879
    26  H    7.761599   6.670646   6.886129   3.805871   4.527919
    27  Cu   3.157682   2.579367   2.565881   4.363001   2.649101
    28  Cl   3.148510   4.251760   3.216886   6.161003   4.157468
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.473387   0.000000
    18  H    1.085417   2.712264   0.000000
    19  O    3.308820   2.636966   3.222188   0.000000
    20  C    1.529007   1.471063   2.168761   2.388919   0.000000
    21  H    1.084273   3.418064   1.762334   3.717567   2.171606
    22  H    3.288407   1.012035   3.682907   3.127741   2.060890
    23  C    2.486969   2.402283   2.754028   1.220331   1.512927
    24  O    3.104897   3.611149   3.501865   2.170069   2.436284
    25  H    2.149742   2.114942   3.056945   3.156439   1.086755
    26  H    2.982456   3.844923   3.620802   2.995027   2.478848
    27  Cu   3.777765   2.063806   3.480082   1.993238   2.927539
    28  Cl   5.682097   3.444509   5.693142   3.400574   4.380931
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.148789   0.000000
    23  C    2.736831   2.900548   0.000000
    24  O    2.876077   4.006370   1.301197   0.000000
    25  H    2.499630   2.251422   2.128363   2.642180   0.000000
    26  H    2.542522   4.185601   1.903140   0.960321   2.357289
    27  Cu   4.610520   2.508977   2.754250   3.997529   3.791721
    28  Cl   6.445383   3.060891   4.105844   5.105426   4.778020
                   26         27         28
    26  H    0.000000
    27  Cu   4.647361   0.000000
    28  Cl   5.725196   2.448939   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 3.18D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.936736    1.105566   -0.887786
      2          6           0        2.741259    0.270117   -0.457125
      3          1           0        4.076777    0.997703   -1.957534
      4          1           0        4.848453    0.743281   -0.419076
      5          1           0        3.806926    2.159206   -0.656681
      6          6           0        2.395620    0.352322    1.017794
      7          8           0        1.245836    0.198129    1.394251
      8          8           0        3.339873    0.516245    1.897882
      9          1           0        4.193960    0.708342    1.502552
     10          7           0        1.503894    0.550425   -1.203160
     11          1           0        2.967932   -0.783897   -0.613321
     12          1           0        1.426275    1.539727   -1.401025
     13          1           0        1.538392    0.081515   -2.096092
     14          1           0       -3.334698    2.371635   -1.610671
     15          1           0       -1.486595    0.948403   -2.087365
     16          6           0       -3.164589    2.006868   -0.603288
     17          7           0       -1.650041    0.223041   -1.404379
     18          1           0       -2.325281    2.542211   -0.170735
     19          8           0       -1.582985   -0.286488    1.182023
     20          6           0       -2.885786    0.504474   -0.657548
     21          1           0       -4.051349    2.221297   -0.017349
     22          1           0       -1.731462   -0.642907   -1.921795
     23          6           0       -2.692901   -0.028961    0.745017
     24          8           0       -3.723540   -0.184729    1.523884
     25          1           0       -3.732433   -0.003137   -1.112033
     26          1           0       -4.563678   -0.007429    1.093828
     27         29           0       -0.076673   -0.113210   -0.111806
     28         17           0        0.317518   -2.483217   -0.586133
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8426303      0.3112403      0.3013592
 Leave Link  202 at Tue Jul 27 06:46:54 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1572.5328016053 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2203
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.27D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     158
 GePol: Fraction of low-weight points (<1% of avg)   =       7.17%
 GePol: Cavity surface area                          =    294.900 Ang**2
 GePol: Cavity volume                                =    304.897 Ang**3
 Leave Link  301 at Tue Jul 27 06:46:54 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.39D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  3.78D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   382   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 06:46:54 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 06:46:55 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.994038    0.108960    0.003864    0.000873 Ang=  12.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04758428114    
 Leave Link  401 at Tue Jul 27 06:46:59 2021, MaxMem=  4294967296 cpu:        61.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14559627.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   2193.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.54D-15 for   2177    245.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.33D-15 for   2193.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.45D-12 for   1844   1843.
 E= -2747.53398159470    
 DIIS: error= 1.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.53398159470     IErMin= 1 ErrMin= 1.06D-02
 ErrMax= 1.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-01 BMatP= 2.18D-01
 IDIUse=3 WtCom= 8.94D-01 WtEn= 1.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=1.14D-01 MaxDP=1.50D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.78D-02    CP:  2.12D+00
 E= -2745.15250579047     Delta-E=        2.381475804232 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.74D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -2747.53398159470     IErMin= 1 ErrMin= 1.06D-02
 ErrMax= 6.74D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.98D+01 BMatP= 2.18D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.989D+00 0.105D-01
 Coeff:      0.989D+00 0.105D-01
 Gap=     0.075 Goal=   None    Shift=    0.000
 Gap=     0.405 Goal=   None    Shift=    0.000
 RMSDP=1.69D-01 MaxDP=2.51D+01 DE= 2.38D+00 OVMax= 4.77D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.32D-03    CP:  1.03D+00 -1.90D-02
 E= -2747.58096359631     Delta-E=       -2.428457805840 Rises=F Damp=F
 DIIS: error= 1.66D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58096359631     IErMin= 3 ErrMin= 1.66D-03
 ErrMax= 1.66D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-02 BMatP= 2.18D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.488D-01 0.181D-01 0.103D+01
 Coeff:     -0.488D-01 0.181D-01 0.103D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=2.31D-01 DE=-2.43D+00 OVMax= 1.25D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.79D-04    CP:  1.04D+00 -1.33D-02  1.06D+00
 E= -2747.58356762093     Delta-E=       -0.002604024615 Rises=F Damp=F
 DIIS: error= 4.65D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58356762093     IErMin= 4 ErrMin= 4.65D-04
 ErrMax= 4.65D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-03 BMatP= 1.21D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.259D-01 0.384D-02 0.267D+00 0.755D+00
 Coeff:     -0.259D-01 0.384D-02 0.267D+00 0.755D+00
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.76D-04 MaxDP=1.13D-01 DE=-2.60D-03 OVMax= 6.07D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.91D-04    CP:  1.05D+00 -1.51D-02  1.08D+00  1.02D+00
 E= -2747.58378575765     Delta-E=       -0.000218136719 Rises=F Damp=F
 DIIS: error= 3.48D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58378575765     IErMin= 5 ErrMin= 3.48D-04
 ErrMax= 3.48D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.64D-04 BMatP= 1.39D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.599D-02-0.106D-02-0.448D-02 0.406D+00 0.606D+00
 Coeff:     -0.599D-02-0.106D-02-0.448D-02 0.406D+00 0.606D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=1.69D-02 DE=-2.18D-04 OVMax= 2.51D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.06D-04    CP:  1.05D+00 -1.52D-02  1.08D+00  1.04D+00  8.27D-01
 E= -2747.58392640299     Delta-E=       -0.000140645348 Rises=F Damp=F
 DIIS: error= 1.45D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58392640299     IErMin= 6 ErrMin= 1.45D-04
 ErrMax= 1.45D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.14D-05 BMatP= 6.64D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.131D-02-0.564D-03-0.435D-02 0.435D-01 0.132D+00 0.831D+00
 Coeff:     -0.131D-02-0.564D-03-0.435D-02 0.435D-01 0.132D+00 0.831D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.18D-05 MaxDP=1.07D-02 DE=-1.41D-04 OVMax= 2.09D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  6.25D-05    CP:  1.05D+00 -1.58D-02  1.08D+00  1.04D+00  8.33D-01
                    CP:  1.10D+00
 E= -2747.58394921902     Delta-E=       -0.000022816025 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58394921902     IErMin= 7 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-05 BMatP= 3.14D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.287D-03-0.771D-04-0.153D-02-0.508D-01-0.547D-01 0.317D+00
 Coeff-Com:  0.790D+00
 Coeff:      0.287D-03-0.771D-04-0.153D-02-0.508D-01-0.547D-01 0.317D+00
 Coeff:      0.790D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.88D-05 MaxDP=5.65D-03 DE=-2.28D-05 OVMax= 2.04D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.36D-05    CP:  1.05D+00 -1.58D-02  1.08D+00  1.04D+00  8.42D-01
                    CP:  1.26D+00  1.41D+00
 E= -2747.58396665326     Delta-E=       -0.000017434240 Rises=F Damp=F
 DIIS: error= 1.23D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58396665326     IErMin= 8 ErrMin= 1.23D-04
 ErrMax= 1.23D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.60D-06 BMatP= 1.45D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.447D-03 0.130D-03-0.431D-03-0.165D-01-0.364D-01-0.130D+00
 Coeff-Com:  0.109D+00 0.107D+01
 Coeff:      0.447D-03 0.130D-03-0.431D-03-0.165D-01-0.364D-01-0.130D+00
 Coeff:      0.109D+00 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.06D-05 MaxDP=5.28D-03 DE=-1.74D-05 OVMax= 2.60D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  2.17D-05    CP:  1.05D+00 -1.58D-02  1.08D+00  1.03D+00  8.63D-01
                    CP:  1.43D+00  1.86D+00  1.83D+00
 E= -2747.58398506531     Delta-E=       -0.000018412050 Rises=F Damp=F
 DIIS: error= 1.12D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58398506531     IErMin= 9 ErrMin= 1.12D-04
 ErrMax= 1.12D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.75D-06 BMatP= 8.60D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.730D-04 0.624D-04 0.294D-03 0.427D-01 0.497D-01-0.266D+00
 Coeff-Com: -0.745D+00-0.184D-01 0.194D+01
 Coeff:     -0.730D-04 0.624D-04 0.294D-03 0.427D-01 0.497D-01-0.266D+00
 Coeff:     -0.745D+00-0.184D-01 0.194D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.11D-04 MaxDP=1.20D-02 DE=-1.84D-05 OVMax= 5.78D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.48D-05    CP:  1.05D+00 -1.57D-02  1.08D+00  1.04D+00  9.18D-01
                    CP:  1.80D+00  2.71D+00  3.00D+00  3.00D+00
 E= -2747.58401912073     Delta-E=       -0.000034055418 Rises=F Damp=F
 DIIS: error= 8.38D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58401912073     IErMin=10 ErrMin= 8.38D-05
 ErrMax= 8.38D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.01D-06 BMatP= 6.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.587D-03-0.118D-03 0.505D-02 0.106D-01 0.279D-01 0.120D+00
 Coeff-Com: -0.237D+00-0.132D+01 0.300D+00 0.210D+01
 Coeff:     -0.587D-03-0.118D-03 0.505D-02 0.106D-01 0.279D-01 0.120D+00
 Coeff:     -0.237D+00-0.132D+01 0.300D+00 0.210D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.96D-04 MaxDP=2.11D-02 DE=-3.41D-05 OVMax= 1.01D-02

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.31D-04    CP:  1.05D+00 -1.56D-02  1.08D+00  1.03D+00  1.01D+00
                    CP:  2.37D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58405559375     Delta-E=       -0.000036473020 Rises=F Damp=F
 DIIS: error= 3.34D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58405559375     IErMin=11 ErrMin= 3.34D-05
 ErrMax= 3.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-06 BMatP= 4.01D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-03-0.660D-04-0.887D-03-0.370D-02 0.251D-02 0.151D+00
 Coeff-Com:  0.218D+00-0.335D+00-0.794D+00 0.603D+00 0.116D+01
 Coeff:     -0.215D-03-0.660D-04-0.887D-03-0.370D-02 0.251D-02 0.151D+00
 Coeff:      0.218D+00-0.335D+00-0.794D+00 0.603D+00 0.116D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.89D-05 MaxDP=1.07D-02 DE=-3.65D-05 OVMax= 5.13D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.42D-05    CP:  1.05D+00 -1.55D-02  1.08D+00  1.03D+00  1.05D+00
                    CP:  2.68D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.64D+00
 E= -2747.58406274579     Delta-E=       -0.000007152044 Rises=F Damp=F
 DIIS: error= 1.09D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58406274579     IErMin=12 ErrMin= 1.09D-05
 ErrMax= 1.09D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.97D-07 BMatP= 1.17D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.398D-04-0.431D-05-0.299D-02 0.493D-03 0.251D-02 0.488D-01
 Coeff-Com:  0.142D+00 0.140D+00-0.459D+00-0.187D+00 0.545D+00 0.770D+00
 Coeff:      0.398D-04-0.431D-05-0.299D-02 0.493D-03 0.251D-02 0.488D-01
 Coeff:      0.142D+00 0.140D+00-0.459D+00-0.187D+00 0.545D+00 0.770D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.24D-05 MaxDP=3.33D-03 DE=-7.15D-06 OVMax= 1.54D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  7.54D-06    CP:  1.05D+00 -1.54D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.79D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.82D+00  1.29D+00
 E= -2747.58406346737     Delta-E=       -0.000000721579 Rises=F Damp=F
 DIIS: error= 7.50D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58406346737     IErMin=13 ErrMin= 7.50D-06
 ErrMax= 7.50D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.62D-08 BMatP= 3.97D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.574D-04 0.772D-05-0.123D-02 0.202D-02 0.379D-02-0.388D-02
 Coeff-Com: -0.820D-02 0.459D-01 0.881D-02-0.743D-01-0.750D-01 0.168D+00
 Coeff-Com:  0.934D+00
 Coeff:      0.574D-04 0.772D-05-0.123D-02 0.202D-02 0.379D-02-0.388D-02
 Coeff:     -0.820D-02 0.459D-01 0.881D-02-0.743D-01-0.750D-01 0.168D+00
 Coeff:      0.934D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.33D-05 MaxDP=1.75D-03 DE=-7.22D-07 OVMax= 3.93D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.37D-06    CP:  1.05D+00 -1.53D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.37D+00  1.84D+00
 E= -2747.58406356728     Delta-E=       -0.000000099906 Rises=F Damp=F
 DIIS: error= 6.94D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58406356728     IErMin=14 ErrMin= 6.94D-06
 ErrMax= 6.94D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.29D-08 BMatP= 7.62D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.139D-04 0.297D-05 0.111D-03 0.324D-03 0.121D-02-0.530D-02
 Coeff-Com: -0.303D-01-0.373D-01 0.852D-01 0.515D-01-0.137D+00-0.120D+00
 Coeff-Com:  0.355D+00 0.836D+00
 Coeff:      0.139D-04 0.297D-05 0.111D-03 0.324D-03 0.121D-02-0.530D-02
 Coeff:     -0.303D-01-0.373D-01 0.852D-01 0.515D-01-0.137D+00-0.120D+00
 Coeff:      0.355D+00 0.836D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.93D-06 MaxDP=1.01D-03 DE=-9.99D-08 OVMax= 1.39D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.28D-06    CP:  1.05D+00 -1.53D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.86D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.86D+00  1.40D+00  2.24D+00  1.49D+00
 E= -2747.58406361232     Delta-E=       -0.000000045045 Rises=F Damp=F
 DIIS: error= 6.23D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58406361232     IErMin=15 ErrMin= 6.23D-06
 ErrMax= 6.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-08 BMatP= 3.29D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-04-0.905D-06 0.486D-03-0.850D-03-0.142D-02 0.397D-03
 Coeff-Com: -0.164D-02-0.196D-01 0.813D-02 0.345D-01 0.502D-02-0.839D-01
 Coeff-Com: -0.295D+00 0.181D+00 0.117D+01
 Coeff:     -0.151D-04-0.905D-06 0.486D-03-0.850D-03-0.142D-02 0.397D-03
 Coeff:     -0.164D-02-0.196D-01 0.813D-02 0.345D-01 0.502D-02-0.839D-01
 Coeff:     -0.295D+00 0.181D+00 0.117D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.73D-06 MaxDP=4.82D-04 DE=-4.50D-08 OVMax= 1.51D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.05D+00 -1.53D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.87D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.42D+00  2.52D+00  1.90D+00  1.90D+00
 E= -2747.58406365718     Delta-E=       -0.000000044858 Rises=F Damp=F
 DIIS: error= 5.10D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58406365718     IErMin=16 ErrMin= 5.10D-06
 ErrMax= 5.10D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-08 BMatP= 1.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-05-0.511D-06-0.131D-03 0.691D-04-0.822D-03-0.551D-03
 Coeff-Com:  0.197D-01 0.507D-01-0.532D-01-0.723D-01 0.905D-01 0.113D+00
 Coeff-Com: -0.185D+00-0.719D+00-0.431D+00 0.219D+01
 Coeff:     -0.652D-05-0.511D-06-0.131D-03 0.691D-04-0.822D-03-0.551D-03
 Coeff:      0.197D-01 0.507D-01-0.532D-01-0.723D-01 0.905D-01 0.113D+00
 Coeff:     -0.185D+00-0.719D+00-0.431D+00 0.219D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.22D-06 MaxDP=5.71D-04 DE=-4.49D-08 OVMax= 3.07D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.77D-06    CP:  1.05D+00 -1.53D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00  1.45D+00  2.76D+00  2.46D+00  3.00D+00
                    CP:  2.87D+00
 E= -2747.58406371936     Delta-E=       -0.000000062179 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58406371936     IErMin=17 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-09 BMatP= 1.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.809D-05 0.798D-07-0.368D-03 0.615D-03 0.688D-03-0.199D-02
 Coeff-Com:  0.639D-02 0.349D-01-0.189D-01-0.562D-01 0.259D-01 0.971D-01
 Coeff-Com:  0.162D+00-0.354D+00-0.987D+00 0.711D+00 0.138D+01
 Coeff:      0.809D-05 0.798D-07-0.368D-03 0.615D-03 0.688D-03-0.199D-02
 Coeff:      0.639D-02 0.349D-01-0.189D-01-0.562D-01 0.259D-01 0.971D-01
 Coeff:      0.162D+00-0.354D+00-0.987D+00 0.711D+00 0.138D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.04D-06 MaxDP=4.46D-04 DE=-6.22D-08 OVMax= 2.79D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  1.05D+00 -1.53D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.89D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.48D+00  2.75D+00  2.72D+00  3.00D+00
                    CP:  3.00D+00  2.47D+00
 E= -2747.58406374932     Delta-E=       -0.000000029956 Rises=F Damp=F
 DIIS: error= 1.21D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58406374932     IErMin=18 ErrMin= 1.21D-06
 ErrMax= 1.21D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-09 BMatP= 5.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-05 0.119D-06 0.714D-04-0.826D-04 0.187D-03-0.599D-03
 Coeff-Com: -0.671D-02-0.151D-01 0.202D-01 0.185D-01-0.315D-01-0.318D-01
 Coeff-Com:  0.108D+00 0.277D+00 0.658D-01-0.876D+00 0.133D+00 0.134D+01
 Coeff:      0.147D-05 0.119D-06 0.714D-04-0.826D-04 0.187D-03-0.599D-03
 Coeff:     -0.671D-02-0.151D-01 0.202D-01 0.185D-01-0.315D-01-0.318D-01
 Coeff:      0.108D+00 0.277D+00 0.658D-01-0.876D+00 0.133D+00 0.134D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.76D-06 MaxDP=2.65D-04 DE=-3.00D-08 OVMax= 1.43D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.85D-07    CP:  1.05D+00 -1.53D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.49D+00  2.61D+00  2.73D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.59D+00
 E= -2747.58406375522     Delta-E=       -0.000000005900 Rises=F Damp=F
 DIIS: error= 2.46D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2747.58406375522     IErMin=19 ErrMin= 2.46D-07
 ErrMax= 2.46D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.96D-10 BMatP= 1.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-05-0.275D-07 0.114D-03-0.176D-03-0.241D-03 0.191D-03
 Coeff-Com: -0.200D-02-0.814D-02 0.614D-02 0.127D-01-0.765D-02-0.235D-01
 Coeff-Com: -0.281D-01 0.931D-01 0.205D+00-0.203D+00-0.268D+00 0.101D+00
 Coeff-Com:  0.112D+01
 Coeff:     -0.263D-05-0.275D-07 0.114D-03-0.176D-03-0.241D-03 0.191D-03
 Coeff:     -0.200D-02-0.814D-02 0.614D-02 0.127D-01-0.765D-02-0.235D-01
 Coeff:     -0.281D-01 0.931D-01 0.205D+00-0.203D+00-0.268D+00 0.101D+00
 Coeff:      0.112D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.73D-07 MaxDP=5.89D-05 DE=-5.90D-09 OVMax= 3.21D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.73D-07    CP:  1.05D+00 -1.53D-02  1.07D+00  1.04D+00  1.07D+00
                    CP:  2.88D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.89D+00  1.49D+00  2.57D+00  2.72D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.71D+00  1.50D+00
 E= -2747.58406375565     Delta-E=       -0.000000000435 Rises=F Damp=F
 DIIS: error= 1.53D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58406375565     IErMin=20 ErrMin= 1.53D-07
 ErrMax= 1.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.78D-11 BMatP= 1.96D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.771D-06-0.812D-07 0.696D-05 0.398D-05-0.340D-04 0.205D-03
 Coeff-Com:  0.414D-03 0.186D-03-0.173D-02 0.779D-03 0.292D-02-0.144D-02
 Coeff-Com: -0.260D-01-0.228D-01 0.387D-01 0.976D-01-0.856D-01-0.192D+00
 Coeff-Com:  0.266D+00 0.923D+00
 Coeff:     -0.771D-06-0.812D-07 0.696D-05 0.398D-05-0.340D-04 0.205D-03
 Coeff:      0.414D-03 0.186D-03-0.173D-02 0.779D-03 0.292D-02-0.144D-02
 Coeff:     -0.260D-01-0.228D-01 0.387D-01 0.976D-01-0.856D-01-0.192D+00
 Coeff:      0.266D+00 0.923D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.50D-07 MaxDP=2.05D-05 DE=-4.35D-10 OVMax= 6.31D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2747.58406375560     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 1.35D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58406375565     IErMin=20 ErrMin= 1.35D-07
 ErrMax= 1.35D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-11 BMatP= 5.78D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.685D-06-0.401D-04 0.631D-04 0.962D-04 0.145D-03 0.816D-03
 Coeff-Com:  0.212D-02-0.276D-02-0.306D-02 0.337D-02 0.681D-02 0.146D-02
 Coeff-Com: -0.360D-01-0.545D-01 0.895D-01 0.656D-01-0.813D-01-0.306D+00
 Coeff-Com:  0.260D+00 0.105D+01
 Coeff:      0.685D-06-0.401D-04 0.631D-04 0.962D-04 0.145D-03 0.816D-03
 Coeff:      0.212D-02-0.276D-02-0.306D-02 0.337D-02 0.681D-02 0.146D-02
 Coeff:     -0.360D-01-0.545D-01 0.895D-01 0.656D-01-0.813D-01-0.306D+00
 Coeff:      0.260D+00 0.105D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.28D-07 MaxDP=1.50D-05 DE= 5.55D-11 OVMax= 4.74D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00
 E= -2747.58406375557     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 1.10D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58406375565     IErMin=20 ErrMin= 1.10D-07
 ErrMax= 1.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.28D-12 BMatP= 2.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.500D-05 0.356D-05 0.255D-04-0.148D-04-0.644D-04-0.154D-03
 Coeff-Com:  0.314D-03-0.145D-03-0.661D-03 0.749D-03 0.829D-02 0.571D-02
 Coeff-Com: -0.124D-01-0.288D-01 0.274D-01 0.571D-01-0.927D-01-0.271D+00
 Coeff-Com:  0.344D-01 0.127D+01
 Coeff:     -0.500D-05 0.356D-05 0.255D-04-0.148D-04-0.644D-04-0.154D-03
 Coeff:      0.314D-03-0.145D-03-0.661D-03 0.749D-03 0.829D-02 0.571D-02
 Coeff:     -0.124D-01-0.288D-01 0.274D-01 0.571D-01-0.927D-01-0.271D+00
 Coeff:      0.344D-01 0.127D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.05D-08 MaxDP=1.55D-05 DE= 2.46D-11 OVMax= 4.14D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.69D-08    CP:  1.00D+00  1.49D+00
 E= -2747.58406375563     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 9.06D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58406375565     IErMin=20 ErrMin= 9.06D-08
 ErrMax= 9.06D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.63D-12 BMatP= 8.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.635D-05-0.846D-05-0.661D-04-0.647D-04 0.122D-03 0.306D-03
 Coeff-Com: -0.296D-03-0.491D-03 0.209D-03 0.386D-02 0.505D-02-0.148D-02
 Coeff-Com: -0.180D-01 0.299D-02 0.280D-01 0.166D-01-0.135D+00-0.216D+00
 Coeff-Com:  0.367D+00 0.948D+00
 Coeff:     -0.635D-05-0.846D-05-0.661D-04-0.647D-04 0.122D-03 0.306D-03
 Coeff:     -0.296D-03-0.491D-03 0.209D-03 0.386D-02 0.505D-02-0.148D-02
 Coeff:     -0.180D-01 0.299D-02 0.280D-01 0.166D-01-0.135D+00-0.216D+00
 Coeff:      0.367D+00 0.948D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.69D-08 MaxDP=4.06D-06 DE=-6.18D-11 OVMax= 2.76D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.84D-08    CP:  1.00D+00  1.65D+00  1.25D+00
 E= -2747.58406375563     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 7.63D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -2747.58406375565     IErMin=20 ErrMin= 7.63D-08
 ErrMax= 7.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.94D-12 BMatP= 4.63D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04 0.260D-04 0.142D-03 0.283D-03-0.475D-03-0.167D-03
 Coeff-Com:  0.766D-03 0.417D-04-0.559D-02-0.692D-02 0.376D-02 0.268D-01
 Coeff-Com: -0.124D-01-0.450D-01 0.381D-01 0.214D+00 0.541D-01-0.923D+00
 Coeff-Com: -0.267D+00 0.192D+01
 Coeff:     -0.134D-04 0.260D-04 0.142D-03 0.283D-03-0.475D-03-0.167D-03
 Coeff:      0.766D-03 0.417D-04-0.559D-02-0.692D-02 0.376D-02 0.268D-01
 Coeff:     -0.124D-01-0.450D-01 0.381D-01 0.214D+00 0.541D-01-0.923D+00
 Coeff:     -0.267D+00 0.192D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.61D-08 MaxDP=7.35D-06 DE= 0.00D+00 OVMax= 4.54D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.18D-08    CP:  1.00D+00  1.66D+00  1.78D+00  2.60D+00
 E= -2747.58406375567     Delta-E=       -0.000000000033 Rises=F Damp=F
 DIIS: error= 5.35D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58406375567     IErMin=20 ErrMin= 5.35D-08
 ErrMax= 5.35D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-12 BMatP= 2.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.803D-04 0.110D-03-0.793D-04-0.398D-03 0.259D-03 0.569D-03
 Coeff-Com: -0.226D-03-0.424D-02-0.474D-02 0.348D-02 0.179D-01-0.729D-02
 Coeff-Com: -0.313D-01 0.738D-02 0.157D+00 0.143D+00-0.548D+00-0.678D+00
 Coeff-Com:  0.654D+00 0.129D+01
 Coeff:      0.803D-04 0.110D-03-0.793D-04-0.398D-03 0.259D-03 0.569D-03
 Coeff:     -0.226D-03-0.424D-02-0.474D-02 0.348D-02 0.179D-01-0.729D-02
 Coeff:     -0.313D-01 0.738D-02 0.157D+00 0.143D+00-0.548D+00-0.678D+00
 Coeff:      0.654D+00 0.129D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.84D-08 MaxDP=6.88D-06 DE=-3.27D-11 OVMax= 4.16D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.07D-08    CP:  1.00D+00  1.62D+00  2.45D+00  3.00D+00  2.06D+00
 E= -2747.58406375563     Delta-E=        0.000000000035 Rises=F Damp=F
 DIIS: error= 3.17D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2747.58406375567     IErMin=20 ErrMin= 3.17D-08
 ErrMax= 3.17D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.08D-13 BMatP= 1.64D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.418D-05-0.612D-04-0.159D-04 0.871D-04-0.597D-04 0.197D-04
 Coeff-Com:  0.106D-02 0.118D-02-0.679D-03-0.668D-02 0.347D-02 0.146D-01
 Coeff-Com: -0.125D-01-0.903D-01-0.131D-01 0.421D+00 0.450D-01-0.110D+01
 Coeff-Com:  0.290D+00 0.145D+01
 Coeff:      0.418D-05-0.612D-04-0.159D-04 0.871D-04-0.597D-04 0.197D-04
 Coeff:      0.106D-02 0.118D-02-0.679D-03-0.668D-02 0.347D-02 0.146D-01
 Coeff:     -0.125D-01-0.903D-01-0.131D-01 0.421D+00 0.450D-01-0.110D+01
 Coeff:      0.290D+00 0.145D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.02D-08 MaxDP=6.49D-06 DE= 3.55D-11 OVMax= 3.84D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.44D-08    CP:  1.00D+00  1.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.95D+00
 E= -2747.58406375560     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.14D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58406375567     IErMin=20 ErrMin= 1.14D-08
 ErrMax= 1.14D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-13 BMatP= 7.08D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.447D-04 0.745D-04-0.252D-04-0.255D-03 0.156D-03 0.262D-02
 Coeff-Com:  0.268D-02-0.253D-02-0.108D-01 0.589D-02 0.190D-01-0.170D-01
 Coeff-Com: -0.934D-01-0.311D-01 0.374D+00 0.206D+00-0.659D+00-0.293D+00
 Coeff-Com:  0.486D+00 0.101D+01
 Coeff:     -0.447D-04 0.745D-04-0.252D-04-0.255D-03 0.156D-03 0.262D-02
 Coeff:      0.268D-02-0.253D-02-0.108D-01 0.589D-02 0.190D-01-0.170D-01
 Coeff:     -0.934D-01-0.311D-01 0.374D+00 0.206D+00-0.659D+00-0.293D+00
 Coeff:      0.486D+00 0.101D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.38D-08 MaxDP=3.12D-06 DE= 3.37D-11 OVMax= 1.64D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.97D-09    CP:  1.00D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.44D+00  1.64D+00
 E= -2747.58406375561     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 3.00D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -2747.58406375567     IErMin=20 ErrMin= 3.00D-09
 ErrMax= 3.00D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.70D-14 BMatP= 1.97D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-05-0.288D-05 0.653D-04-0.165D-04-0.611D-03-0.631D-03
 Coeff-Com:  0.504D-03 0.266D-02-0.136D-02-0.480D-02 0.416D-02 0.235D-01
 Coeff-Com:  0.258D-02-0.989D-01-0.695D-02 0.236D+00-0.903D-01-0.275D+00
 Coeff-Com:  0.671D-01 0.114D+01
 Coeff:     -0.196D-05-0.288D-05 0.653D-04-0.165D-04-0.611D-03-0.631D-03
 Coeff:      0.504D-03 0.266D-02-0.136D-02-0.480D-02 0.416D-02 0.235D-01
 Coeff:      0.258D-02-0.989D-01-0.695D-02 0.236D+00-0.903D-01-0.275D+00
 Coeff:      0.671D-01 0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.57D-06 DE=-1.73D-11 OVMax= 3.99D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.49D-09    CP:  1.00D+00  1.85D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.48D+00  1.89D+00  1.20D+00
 E= -2747.58406375573     Delta-E=       -0.000000000121 Rises=F Damp=F
 DIIS: error= 1.18D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58406375573     IErMin=20 ErrMin= 1.18D-09
 ErrMax= 1.18D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.86D-15 BMatP= 2.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.528D-05 0.401D-04-0.499D-04-0.536D-03-0.427D-03 0.594D-03
 Coeff-Com:  0.181D-02-0.116D-02-0.320D-02 0.410D-02 0.173D-01 0.144D-03
 Coeff-Com: -0.784D-01-0.180D-01 0.179D+00-0.536D-02-0.194D+00-0.124D+00
 Coeff-Com:  0.523D+00 0.700D+00
 Coeff:      0.528D-05 0.401D-04-0.499D-04-0.536D-03-0.427D-03 0.594D-03
 Coeff:      0.181D-02-0.116D-02-0.320D-02 0.410D-02 0.173D-01 0.144D-03
 Coeff:     -0.784D-01-0.180D-01 0.179D+00-0.536D-02-0.194D+00-0.124D+00
 Coeff:      0.523D+00 0.700D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.95D-09 MaxDP=7.19D-07 DE=-1.21D-10 OVMax= 8.89D-08

 Error on total polarization charges =  0.01498
 SCF Done:  E(UBHandHLYP) =  -2747.58406376     A.U. after   29 cycles
            NFock= 29  Conv=0.40D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739154926041D+03 PE=-9.652152086158D+03 EE= 2.592880294755D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Tue Jul 27 06:51:16 2021, MaxMem=  4294967296 cpu:      4091.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.19419600D+03


 **** Warning!!: The largest beta MO coefficient is  0.19634573D+03

 Leave Link  801 at Tue Jul 27 06:51:16 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 06:51:17 2021, MaxMem=  4294967296 cpu:         6.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 06:51:17 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     262
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 06:55:38 2021, MaxMem=  4294967296 cpu:      4167.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.58D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.05D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 5.43D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-03 4.45D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-05 8.46D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 3.90D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.68D-09 4.40D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.68D-11 2.42D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.11D-13 1.97D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.63D-15 4.58D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.75D-14 9.16D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.09 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 07:12:59 2021, MaxMem=  4294967296 cpu:     16641.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     262
 Leave Link  701 at Tue Jul 27 07:13:07 2021, MaxMem=  4294967296 cpu:       138.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 07:13:07 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 07:16:41 2021, MaxMem=  4294967296 cpu:      3408.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-6.14558460D-01 5.37648075D+00-3.32766178D+00
 Polarizability= 1.82554643D+02-3.14274718D-01 1.41385868D+02
                -6.32264734D-01-2.32881248D+00 1.44339481D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009760    0.000136222   -0.000564602
      2        6          -0.000118993   -0.000238016    0.000196547
      3        1           0.000110165    0.000078908    0.000305264
      4        1          -0.000236570   -0.000218770    0.001235075
      5        1          -0.000046085   -0.000318049   -0.000442416
      6        6          -0.002352728   -0.001440577   -0.000719360
      7        8           0.000588091    0.001628707    0.000335318
      8        8           0.001478137   -0.000431250    0.001183239
      9        1           0.000300781    0.000570305   -0.001551307
     10        7          -0.000295028    0.001316015    0.000301820
     11        1           0.000436554   -0.000275924    0.000121887
     12        1           0.000318184    0.000470670    0.000329998
     13        1          -0.000474204   -0.000770412   -0.000146809
     14        1           0.000064979    0.000004128   -0.000091712
     15        1          -0.000147953    0.000140255   -0.000092623
     16        6          -0.000205752   -0.000257475    0.000152077
     17        7           0.000181391   -0.000211885   -0.000074828
     18        1          -0.000263896    0.000249866    0.000139486
     19        8           0.001045891    0.000316150   -0.000251572
     20        6          -0.000481780   -0.000034131    0.000214592
     21        1          -0.000229241    0.000102566   -0.000046782
     22        1           0.000981122    0.000048421    0.000445460
     23        6           0.000085292   -0.000118733   -0.000355354
     24        8          -0.000099973   -0.000126634   -0.000096469
     25        1          -0.000379924    0.000100178   -0.000187657
     26        1           0.000493149   -0.000044561   -0.000041049
     27       29          -0.000783061   -0.000798196   -0.000150784
     28       17           0.000041214    0.000122220   -0.000147440
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002352728 RMS     0.000586632
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 07:16:41 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002069694 RMS     0.000430192
 Search for a local minimum.
 Step number  32 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43019D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.38D-04 DEPred=-7.31D-04 R=-7.35D-01
 Trust test=-7.35D-01 RLast= 1.10D+00 DXMaxT set to 3.75D-01
 ITU= -1  0  0  0 -1  0 -1  1  1  1  1  1  0 -1  1  1  0  0  0  0
 ITU=  1  0  0  0  0  0  0  0  0  0  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.72637.
 Iteration  1 RMS(Cart)=  0.10550777 RMS(Int)=  0.00872105
 Iteration  2 RMS(Cart)=  0.01183880 RMS(Int)=  0.00046228
 Iteration  3 RMS(Cart)=  0.00009795 RMS(Int)=  0.00045211
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00045211
 ITry= 1 IFail=0 DXMaxC= 4.99D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87376   0.00041   0.00389   0.00000   0.00389   2.87765
    R2        2.04894  -0.00007  -0.00004   0.00000  -0.00004   2.04890
    R3        2.05465  -0.00042  -0.00236   0.00000  -0.00236   2.05229
    R4        2.05313  -0.00044  -0.00057   0.00000  -0.00057   2.05256
    R5        2.86692   0.00038  -0.00020   0.00000  -0.00094   2.86598
    R6        2.78131  -0.00085  -0.00081   0.00000  -0.00164   2.77967
    R7        2.05861  -0.00033  -0.00092   0.00000  -0.00092   2.05769
    R8        2.30477  -0.00004   0.00082   0.00000   0.00061   2.30538
    R9        2.45885  -0.00004   0.00032   0.00000   0.00032   2.45918
   R10        5.21131  -0.00028  -0.00381   0.00000  -0.00262   5.20869
   R11        5.43838   0.00048   0.00374   0.00000   0.00180   5.44018
   R12        3.83301   0.00037  -0.01665   0.00000  -0.01549   3.81752
   R13        1.81517  -0.00080  -0.00106   0.00000  -0.00106   1.81411
   R14        1.91217   0.00034   0.00060   0.00000   0.00060   1.91277
   R15        1.90703   0.00078   0.00068   0.00000   0.00098   1.90801
   R16        3.84022   0.00029   0.01411   0.00000   0.01436   3.85457
   R17        4.84881   0.00018   0.03449   0.00000   0.03420   4.88301
   R18        2.05000  -0.00007  -0.00039   0.00000  -0.00039   2.04960
   R19        1.90791  -0.00010   0.00014   0.00000   0.00014   1.90805
   R20        2.05114   0.00032   0.00029   0.00000   0.00029   2.05143
   R21        2.88940  -0.00020  -0.00101   0.00000  -0.00101   2.88840
   R22        2.04898  -0.00023  -0.00025   0.00000  -0.00025   2.04873
   R23        2.77991  -0.00088  -0.00112   0.00000  -0.00121   2.77869
   R24        1.91247  -0.00056  -0.00094   0.00000  -0.00111   1.91136
   R25        2.30609   0.00023  -0.00084   0.00000  -0.00081   2.30528
   R26        3.76667   0.00066   0.02924   0.00000   0.03054   3.79722
   R27        2.85902   0.00049   0.00163   0.00000   0.00164   2.86066
   R28        2.05367  -0.00006  -0.00021   0.00000  -0.00021   2.05346
   R29        4.74128  -0.00029  -0.01691   0.00000  -0.01685   4.72443
   R30        2.45891   0.00043   0.00098   0.00000   0.00098   2.45989
   R31        1.81474   0.00024  -0.00008   0.00000  -0.00008   1.81467
   R32        4.62782   0.00009  -0.00930   0.00000  -0.00930   4.61853
    A1        1.90317   0.00012  -0.00170   0.00000  -0.00168   1.90149
    A2        1.93270   0.00191   0.01759   0.00000   0.01759   1.95029
    A3        1.95909  -0.00085  -0.01370   0.00000  -0.01370   1.94539
    A4        1.85862  -0.00062   0.00532   0.00000   0.00535   1.86397
    A5        1.89840  -0.00007  -0.00018   0.00000  -0.00015   1.89825
    A6        1.90882  -0.00052  -0.00677   0.00000  -0.00679   1.90203
    A7        2.00937   0.00075  -0.01269   0.00000  -0.01257   1.99680
    A8        1.99624  -0.00082  -0.01853   0.00000  -0.01863   1.97761
    A9        1.90431   0.00044   0.00783   0.00000   0.00776   1.91207
   A10        1.86600  -0.00016   0.00260   0.00000   0.00268   1.86868
   A11        1.81237  -0.00021   0.01494   0.00000   0.01494   1.82731
   A12        1.86140   0.00001   0.01001   0.00000   0.01017   1.87156
   A13        2.10367   0.00038   0.00892   0.00000   0.01024   2.11391
   A14        2.09332   0.00170   0.00249   0.00000   0.00240   2.09571
   A15        1.36625   0.00008   0.01689   0.00000   0.01730   1.38355
   A16        2.08437  -0.00207  -0.01045   0.00000  -0.01158   2.07279
   A17        2.82057  -0.00178  -0.02634   0.00000  -0.02592   2.79464
   A18        2.75234  -0.00030   0.01228   0.00000   0.01390   2.76624
   A19        1.97369   0.00144   0.00901   0.00000   0.00901   1.98270
   A20        1.92817  -0.00012  -0.00744   0.00000  -0.00770   1.92047
   A21        1.90845   0.00026   0.00522   0.00000   0.00578   1.91423
   A22        1.89597   0.00026   0.01636   0.00000   0.01759   1.91356
   A23        1.85864   0.00009  -0.00205   0.00000  -0.00239   1.85626
   A24        1.94404  -0.00006  -0.02756   0.00000  -0.02809   1.91594
   A25        1.90232   0.00007  -0.00002   0.00000  -0.00002   1.90230
   A26        1.90290  -0.00003  -0.00049   0.00000  -0.00049   1.90242
   A27        1.88292   0.00006  -0.00006   0.00000  -0.00006   1.88287
   A28        1.93668  -0.00016  -0.00093   0.00000  -0.00093   1.93575
   A29        1.89600   0.00014   0.00178   0.00000   0.00178   1.89778
   A30        1.94188  -0.00006  -0.00026   0.00000  -0.00026   1.94162
   A31        1.91982   0.00014  -0.00042   0.00000  -0.00030   1.91952
   A32        1.85658  -0.00016  -0.00074   0.00000  -0.00055   1.85603
   A33        1.93443  -0.00017  -0.00404   0.00000  -0.00463   1.92980
   A34        2.02255  -0.00031  -0.00602   0.00000  -0.00623   2.01631
   A35        1.93818  -0.00066  -0.00096   0.00000  -0.00093   1.93724
   A36        1.91431   0.00015   0.00429   0.00000   0.00431   1.91861
   A37        1.90895   0.00040   0.00042   0.00000   0.00043   1.90938
   A38        1.87140   0.00043  -0.00005   0.00000  -0.00003   1.87137
   A39        1.93132  -0.00012  -0.00245   0.00000  -0.00249   1.92883
   A40        1.89899  -0.00020  -0.00121   0.00000  -0.00124   1.89775
   A41        0.92412  -0.00029   0.00203   0.00000   0.00211   0.92624
   A42        2.12039  -0.00039   0.00049   0.00000   0.00073   2.12112
   A43        2.07235  -0.00008   0.00063   0.00000   0.00048   2.07283
   A44        2.08994   0.00047  -0.00110   0.00000  -0.00119   2.08875
   A45        1.98535   0.00074   0.00098   0.00000   0.00098   1.98633
   A46        1.00933  -0.00014   0.00076   0.00000   0.00023   1.00956
   A47        1.30743   0.00010  -0.00674   0.00000  -0.00692   1.30051
   A48        2.01118   0.00000  -0.00323   0.00000  -0.00459   2.00659
   A49        2.74511  -0.00007   0.00682   0.00000   0.00905   2.75416
   A50        1.66936  -0.00002  -0.01740   0.00000  -0.01734   1.65202
   A51        1.41163  -0.00007  -0.00387   0.00000  -0.00441   1.40722
   A52        1.72354   0.00019  -0.00837   0.00000  -0.00861   1.71493
   A53        3.07975  -0.00001  -0.05852   0.00000  -0.05889   3.02086
   A54        1.75932  -0.00004  -0.02839   0.00000  -0.02850   1.73082
   A55        2.87534  -0.00024  -0.07141   0.00000  -0.07099   2.80436
   A56        1.76655   0.00009   0.03864   0.00000   0.03926   1.80581
   A57        1.65773   0.00021   0.04701   0.00000   0.04673   1.70446
   A58        1.44373  -0.00016   0.03410   0.00000   0.03418   1.47792
   A59        1.39219   0.00018   0.05755   0.00000   0.05737   1.44956
   A60        1.52227   0.00008  -0.01155   0.00000  -0.01179   1.51048
   A61        1.73477   0.00000   0.02704   0.00000   0.02677   1.76153
   A62        1.33061   0.00003  -0.02372   0.00000  -0.02352   1.30710
   A63        2.89723  -0.00030  -0.00383   0.00000  -0.00323   2.89400
   A64        3.31861   0.00010  -0.00998   0.00000  -0.01151   3.30710
   A65        3.57630   0.00008  -0.01506   0.00000  -0.01535   3.56095
   A66        3.12481  -0.00019  -0.08532   0.00000  -0.08454   3.04028
    D1       -3.11245   0.00057  -0.00463   0.00000  -0.00455  -3.11700
    D2       -0.94082   0.00027  -0.02714   0.00000  -0.02724  -0.96807
    D3        1.14195   0.00007  -0.02101   0.00000  -0.02099   1.12096
    D4        1.13118   0.00014  -0.02050   0.00000  -0.02041   1.11077
    D5       -2.98038  -0.00015  -0.04302   0.00000  -0.04311  -3.02348
    D6       -0.89761  -0.00036  -0.03689   0.00000  -0.03685  -0.93446
    D7       -1.00765   0.00003  -0.01459   0.00000  -0.01453  -1.02218
    D8        1.16398  -0.00027  -0.03711   0.00000  -0.03722   1.12675
    D9       -3.03644  -0.00048  -0.03098   0.00000  -0.03097  -3.06741
   D10        2.63594  -0.00095  -0.14436   0.00000  -0.14435   2.49159
   D11       -0.57102  -0.00087  -0.12226   0.00000  -0.12173  -0.69276
   D12        2.61809  -0.00072  -0.08331   0.00000  -0.08363   2.53446
   D13        0.39754  -0.00028  -0.11275   0.00000  -0.11259   0.28495
   D14       -2.80943  -0.00020  -0.09064   0.00000  -0.08997  -2.89940
   D15        0.37968  -0.00006  -0.05170   0.00000  -0.05186   0.32782
   D16       -1.56669  -0.00014  -0.13170   0.00000  -0.13167  -1.69836
   D17        1.50953  -0.00006  -0.10959   0.00000  -0.10905   1.40048
   D18       -1.58455   0.00008  -0.07065   0.00000  -0.07095  -1.65549
   D19       -0.65528  -0.00013   0.07494   0.00000   0.07503  -0.58025
   D20        1.38483   0.00006   0.07119   0.00000   0.07107   1.45590
   D21       -2.79253  -0.00014   0.10328   0.00000   0.10339  -2.68913
   D22        1.59075   0.00011   0.04696   0.00000   0.04702   1.63776
   D23       -2.65233   0.00031   0.04322   0.00000   0.04305  -2.60928
   D24       -0.54650   0.00010   0.07531   0.00000   0.07538  -0.47112
   D25       -2.76201  -0.00019   0.06964   0.00000   0.06974  -2.69227
   D26       -0.72191   0.00001   0.06590   0.00000   0.06578  -0.65613
   D27        1.38393  -0.00020   0.09799   0.00000   0.09810   1.48203
   D28       -0.00199   0.00022   0.00056   0.00000   0.00108  -0.00091
   D29       -3.07855   0.00000  -0.02169   0.00000  -0.02175  -3.10030
   D30        0.15567  -0.00085  -0.08830   0.00000  -0.08848   0.06718
   D31       -3.05057  -0.00068  -0.06605   0.00000  -0.06559  -3.11616
   D32       -3.13386  -0.00050  -0.18996   0.00000  -0.19024   2.95908
   D33       -0.30825   0.00012   0.04278   0.00000   0.04297  -0.26528
   D34       -0.05419   0.00017   0.04482   0.00000   0.04488  -0.00930
   D35        3.10418   0.00036   0.13014   0.00000   0.12942  -3.04958
   D36        0.12546   0.00029   0.23173   0.00000   0.23138   0.35685
   D37        1.30344   0.00038   0.10921   0.00000   0.10904   1.41248
   D38        2.96416  -0.00031   0.13104   0.00000   0.13155   3.09571
   D39       -3.06496  -0.00027   0.13307   0.00000   0.13346  -2.93149
   D40        0.09341  -0.00008   0.21840   0.00000   0.21800   0.31141
   D41       -2.88531  -0.00015   0.31999   0.00000   0.31996  -2.56535
   D42       -1.70733  -0.00006   0.19747   0.00000   0.19762  -1.50972
   D43       -0.22524   0.00023   0.12310   0.00000   0.12333  -0.10191
   D44       -3.08824   0.00025   0.10906   0.00000   0.10921  -2.97903
   D45        0.32905   0.00005  -0.04329   0.00000  -0.04317   0.28588
   D46        0.44461   0.00015  -0.02950   0.00000  -0.02967   0.41495
   D47        1.49668   0.00000   0.06887   0.00000   0.06991   1.56659
   D48       -2.64633   0.00014   0.01883   0.00000   0.01900  -2.62733
   D49       -1.30365   0.00022   0.00668   0.00000   0.00657  -1.29708
   D50       -1.79855   0.00008  -0.02714   0.00000  -0.02719  -1.82574
   D51       -1.68299   0.00017  -0.01336   0.00000  -0.01369  -1.69668
   D52       -0.63092   0.00002   0.08502   0.00000   0.08589  -0.54503
   D53        1.50926   0.00017   0.03498   0.00000   0.03497   1.54423
   D54        2.85194   0.00024   0.02283   0.00000   0.02255   2.87448
   D55        1.10977  -0.00013   0.00931   0.00000   0.00928   1.11905
   D56       -3.10809   0.00010   0.01136   0.00000   0.01139  -3.09671
   D57       -1.02673   0.00019   0.01274   0.00000   0.01274  -1.01399
   D58       -0.98559  -0.00009   0.01022   0.00000   0.01019  -0.97539
   D59        1.07973   0.00014   0.01227   0.00000   0.01230   1.09203
   D60       -3.12209   0.00022   0.01365   0.00000   0.01365  -3.10844
   D61       -3.09882  -0.00011   0.00877   0.00000   0.00874  -3.09008
   D62       -1.03350   0.00011   0.01083   0.00000   0.01085  -1.02265
   D63        1.04786   0.00020   0.01220   0.00000   0.01220   1.06006
   D64       -0.48650   0.00007  -0.01727   0.00000  -0.01730  -0.50380
   D65       -2.57757   0.00000  -0.02191   0.00000  -0.02198  -2.59956
   D66        1.63699   0.00005  -0.01906   0.00000  -0.01909   1.61790
   D67       -2.53470   0.00028  -0.01366   0.00000  -0.01365  -2.54835
   D68        1.65741   0.00021  -0.01830   0.00000  -0.01833   1.63908
   D69       -0.41122   0.00027  -0.01545   0.00000  -0.01544  -0.42665
   D70        2.11955  -0.00018   0.00183   0.00000   0.00186   2.12141
   D71       -2.07708  -0.00020  -0.00134   0.00000  -0.00137  -2.07846
   D72       -0.08998   0.00012   0.02051   0.00000   0.02021  -0.06977
   D73        3.08563   0.00020   0.01962   0.00000   0.01939   3.10502
   D74        2.71337   0.00001   0.01139   0.00000   0.01168   2.72505
   D75        1.67666   0.00020  -0.05852   0.00000  -0.05974   1.61692
   D76       -0.49096   0.00003  -0.02514   0.00000  -0.02482  -0.51578
   D77       -1.80966  -0.00002   0.00451   0.00000   0.00439  -1.80527
   D78       -1.80274   0.00052  -0.00659   0.00000  -0.00654  -1.80928
   D79        1.30450   0.00043  -0.00566   0.00000  -0.00568   1.29882
   D80        0.30353   0.00007  -0.00531   0.00000  -0.00521   0.29832
   D81       -2.87242  -0.00002  -0.00438   0.00000  -0.00435  -2.87677
   D82        2.39297   0.00006  -0.00893   0.00000  -0.00887   2.38410
   D83       -0.78297  -0.00002  -0.00800   0.00000  -0.00802  -0.79099
   D84       -2.00552   0.00025  -0.07301   0.00000  -0.07327  -2.07879
   D85        2.44952  -0.00009   0.09297   0.00000   0.09344   2.54296
   D86       -1.63440   0.00036   0.08821   0.00000   0.08768  -1.54672
   D87       -1.83070   0.00037   0.10598   0.00000   0.10577  -1.72493
   D88        1.28346   0.00018   0.01913   0.00000   0.01936   1.30282
   D89        3.03540   0.00015   0.05314   0.00000   0.05289   3.08829
   D90       -3.08707  -0.00018  -0.01183   0.00000  -0.01187  -3.09893
   D91        0.08793  -0.00009  -0.01274   0.00000  -0.01270   0.07523
         Item               Value     Threshold  Converged?
 Maximum Force            0.002070     0.000450     NO 
 RMS     Force            0.000430     0.000300     NO 
 Maximum Displacement     0.498975     0.001800     NO 
 RMS     Displacement     0.110730     0.001200     NO 
 Predicted change in Energy=-2.852964D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 07:16:41 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.942458    4.917193    1.238014
      2          6           0       -9.218496    4.393382    0.004979
      3          1           0      -10.700704    4.200199    1.532189
      4          1           0      -10.456363    5.852337    1.035875
      5          1           0       -9.258117    5.062635    2.068848
      6          6           0       -8.102447    5.290453   -0.494826
      7          8           0       -7.070939    4.821297   -0.946684
      8          8           0       -8.253379    6.583005   -0.490833
      9          1           0       -9.080827    6.872121   -0.099278
     10          7           0       -8.643201    3.052800    0.193464
     11          1           0       -9.916611    4.330587   -0.828304
     12          1           0       -8.341329    2.936715    1.152594
     13          1           0       -9.352521    2.352650    0.031916
     14          1           0       -4.897107   -0.307324    1.088958
     15          1           0       -6.938340    0.432732    0.102665
     16          6           0       -4.505661    0.558948    0.566744
     17          7           0       -6.577623    0.827553   -0.753773
     18          1           0       -4.744790    1.452185    1.135433
     19          8           0       -5.174380    2.817095   -1.767566
     20          6           0       -5.123974    0.619542   -0.829769
     21          1           0       -3.427536    0.457328    0.514988
     22          1           0       -7.045702    0.344497   -1.509141
     23          6           0       -4.543988    1.786120   -1.600672
     24          8           0       -3.331617    1.710500   -2.068544
     25          1           0       -4.898188   -0.299015   -1.364629
     26          1           0       -2.915234    0.856342   -1.930056
     27         29           0       -7.056624    2.804625   -1.064222
     28         17           0       -8.323464    2.526247   -3.135660
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522785   0.000000
     3  H    1.084230   2.136967   0.000000
     4  H    1.086026   2.173386   1.742294   0.000000
     5  H    1.086169   2.170028   1.764329   1.768179   0.000000
     6  C    2.554936   1.516611   3.471078   2.863508   2.821329
     7  O    3.609393   2.387630   4.439117   4.056436   3.733018
     8  O    2.935444   2.443713   3.969859   2.778102   3.142131
     9  H    2.520417   2.484748   3.524890   2.054417   2.829565
    10  N    2.501023   1.470936   2.709618   3.440148   2.816847
    11  H    2.148125   1.088884   2.490728   2.466215   3.059901
    12  H    2.548176   2.051419   2.703170   3.603864   2.489890
    13  H    2.894750   2.045305   2.735297   3.804498   3.391463
    14  H    7.264528   6.476577   7.361790   8.297564   6.986777
    15  H    5.515807   4.571149   5.512960   6.528360   5.539245
    16  C    7.000262   6.101580   7.250472   7.978151   6.717540
    17  N    5.658134   4.501672   5.796564   6.595143   5.752230
    18  H    6.247605   5.471984   6.571294   7.210639   5.854634
    19  O    6.014856   4.688440   6.583435   6.706065   6.036342
    20  C    6.779625   5.630611   7.035614   7.700463   6.725637
    21  H    7.928265   7.020531   8.242740   8.875914   7.590719
    22  H    6.070223   4.838085   6.121697   6.960317   6.321204
    23  C    6.856037   5.588109   7.317633   7.644715   6.813511
    24  O    8.057259   6.793578   8.571308   8.806488   7.967322
    25  H    7.708906   6.523762   7.893267   8.631040   7.716542
    26  H    8.712580   7.482387   9.153254   9.519733   8.597458
    27  Cu   4.253383   2.888084   4.687034   5.025652   4.445369
    28  Cl   5.240876   3.761766   5.499290   5.745766   5.864617
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219956   0.000000
     8  O    1.301340   2.170157   0.000000
     9  H    1.901409   2.993932   0.959986   0.000000
    10  N    2.402759   2.626695   3.616984   3.855441   0.000000
    11  H    2.079361   2.890096   2.820215   2.772978   2.073240
    12  H    2.882905   3.093947   4.000502   4.195409   1.012192
    13  H    3.235866   3.501069   4.401963   4.529530   1.009674
    14  H    6.642115   5.930610   7.825403   8.394036   5.111317
    15  H    5.030864   4.514224   6.317232   6.789459   3.127227
    16  C    6.037461   5.199878   7.173083   7.825080   4.845396
    17  N    4.723306   4.028717   6.000210   6.575043   3.180502
    18  H    5.353869   4.593158   6.424971   7.049925   4.318204
    19  O    4.038681   2.878821   5.029151   5.872542   3.991730
    20  C    5.549856   4.632395   6.743215   7.435391   4.399171
    21  H    6.799531   5.869847   7.862847   8.572432   5.834639
    22  H    5.158298   4.512065   6.435404   6.981356   3.575720
    23  C    5.115260   4.003184   6.164530   6.978861   4.650478
    24  O    6.168750   4.991809   7.103113   7.973315   5.927172
    25  H    6.501229   5.577913   7.706038   8.397664   5.261885
    26  H    6.973407   5.827329   7.960014   8.806581   6.491792
    27  Cu   2.756320   2.020145   4.004641   4.644678   2.039752
    28  Cl   3.829319   3.409939   4.843274   5.355355   3.385639
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.889351   0.000000
    13  H    2.229442   1.618505   0.000000
    14  H    7.097995   4.731861   5.295613   0.000000
    15  H    4.993003   3.056250   3.085346   2.384762   0.000000
    16  C    6.741646   4.550752   5.195715   1.084603   2.479763
    17  N    4.840005   3.345663   3.262405   2.740025   1.009697
    18  H    6.236120   3.890916   4.822839   1.766701   2.630125
    19  O    5.065731   4.309433   4.572822   4.242476   3.506352
    20  C    6.061454   4.432881   4.650460   2.142911   2.048477
    21  H    7.675589   5.540692   6.239476   1.753218   3.535019
    22  H    4.959292   3.934855   3.424756   3.433868   1.617786
    23  C    5.994660   4.829508   5.109627   3.426560   3.235111
    24  O    7.194803   6.080835   6.409023   4.061058   4.399465
    25  H    6.848754   5.353651   5.368682   2.453601   2.617370
    26  H    7.893257   6.578236   6.893978   3.794257   4.527337
    27  Cu   3.250191   2.565578   2.583978   4.357055   2.646033
    28  Cl   3.334314   4.307891   3.335060   6.133225   4.097331
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.471626   0.000000
    18  H    1.085570   2.705280   0.000000
    19  O    3.315933   2.637260   3.236499   0.000000
    20  C    1.528473   1.470422   2.167739   2.389820   0.000000
    21  H    1.084141   3.416119   1.763477   3.718873   2.170850
    22  H    3.287414   1.011446   3.676267   3.111650   2.056754
    23  C    2.491006   2.402449   2.763712   1.219900   1.513796
    24  O    3.106316   3.611755   3.511304   2.170464   2.436656
    25  H    2.149506   2.112534   3.056229   3.154168   1.086646
    26  H    2.975216   3.846760   3.619327   2.995779   2.478958
    27  Cu   3.769685   2.057822   3.465855   2.009401   2.926549
    28  Cl   5.670421   3.406891   5.674747   3.445722   4.380570
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.147404   0.000000
    23  C    2.736453   2.888811   0.000000
    24  O    2.873027   3.996664   1.301716   0.000000
    25  H    2.503564   2.246509   2.128136   2.643443   0.000000
    26  H    2.529804   4.183290   1.904158   0.960281   2.363613
    27  Cu   4.601521   2.500061   2.763779   4.010168   3.792317
    28  Cl   6.448083   3.006373   4.145892   5.169402   4.780290
                   26         27         28
    26  H    0.000000
    27  Cu   4.657959   0.000000
    28  Cl   5.787142   2.444020   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.66D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.841905    1.474446   -0.599620
      2          6           0        2.746071    0.431273   -0.426965
      3          1           0        3.985216    1.662686   -1.657724
      4          1           0        4.794193    1.125678   -0.211083
      5          1           0        3.581764    2.408795   -0.110660
      6          6           0        2.419910    0.097889    1.016151
      7          8           0        1.273269   -0.124874    1.368120
      8          8           0        3.375030   -0.001589    1.894408
      9          1           0        4.243140    0.210699    1.543847
     10          7           0        1.481621    0.801712   -1.080870
     11          1           0        3.069834   -0.512859   -0.862233
     12          1           0        1.355496    1.805490   -1.048373
     13          1           0        1.518216    0.551245   -2.058299
     14          1           0       -3.308571    2.576309   -1.255331
     15          1           0       -1.499408    1.184080   -1.945054
     16          6           0       -3.125260    2.087123   -0.304827
     17          7           0       -1.660945    0.388808   -1.344274
     18          1           0       -2.264499    2.548098    0.169573
     19          8           0       -1.577980   -0.458358    1.151836
     20          6           0       -2.880707    0.598445   -0.550312
     21          1           0       -3.994740    2.244061    0.323452
     22          1           0       -1.766790   -0.411434   -1.953726
     23          6           0       -2.684884   -0.116779    0.769417
     24          8           0       -3.710835   -0.344273    1.537620
     25          1           0       -3.742097    0.169618   -1.055203
     26          1           0       -4.549883   -0.080882    1.151922
     27         29           0       -0.074017   -0.120211   -0.137132
     28         17           0        0.305989   -2.372397   -1.006895
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8278366      0.3129752      0.3019643
 Leave Link  202 at Tue Jul 27 07:16:41 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.4706734516 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2193
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.16D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     144
 GePol: Fraction of low-weight points (<1% of avg)   =       6.57%
 GePol: Cavity surface area                          =    296.964 Ang**2
 GePol: Cavity volume                                =    306.075 Ang**3
 Leave Link  301 at Tue Jul 27 07:16:41 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.12D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 07:16:43 2021, MaxMem=  4294967296 cpu:        24.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 07:16:43 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999846    0.017486    0.001105    0.000586 Ang=   2.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995792   -0.091598   -0.002718   -0.000356 Ang= -10.52 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 2.74D-01
 Max alpha theta=  4.617 degrees.
 Max  beta theta=  5.050 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Tue Jul 27 07:16:44 2021, MaxMem=  4294967296 cpu:        13.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14427747.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   2156.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.08D-15 for   1403     18.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.33D-15 for   2156.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.19D-14 for   1672   1650.
 E= -2747.58473377697    
 DIIS: error= 8.02D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58473377697     IErMin= 1 ErrMin= 8.02D-04
 ErrMax= 8.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.10D-04 BMatP= 5.10D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.02D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   108.136 Goal=   None    Shift=    0.000
 Gap=   228.876 Goal=   None    Shift=    0.000
 RMSDP=7.41D-04 MaxDP=1.28D-01              OVMax= 1.49D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.80D-04    CP:  1.01D+00
 E= -2747.58477711046     Delta-E=       -0.000043333489 Rises=F Damp=F
 DIIS: error= 5.54D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58477711046     IErMin= 2 ErrMin= 5.54D-05
 ErrMax= 5.54D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-05 BMatP= 5.10D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-01 0.971D+00
 Coeff:      0.291D-01 0.971D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.55D-05 MaxDP=3.77D-03 DE=-4.33D-05 OVMax= 4.87D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.21D-05    CP:  1.01D+00  1.03D+00
 E= -2747.58477765716     Delta-E=       -0.000000546695 Rises=F Damp=F
 DIIS: error= 5.44D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58477765716     IErMin= 3 ErrMin= 5.44D-05
 ErrMax= 5.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 1.39D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-01 0.501D+00 0.509D+00
 Coeff:     -0.101D-01 0.501D+00 0.509D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.07D-05 MaxDP=2.63D-03 DE=-5.47D-07 OVMax= 2.75D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.10D-06    CP:  1.01D+00  1.05D+00  6.17D-01
 E= -2747.58478005857     Delta-E=       -0.000002401407 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58478005857     IErMin= 4 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.321D-02 0.860D-01 0.124D+00 0.793D+00
 Coeff:     -0.321D-02 0.860D-01 0.124D+00 0.793D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.07D-06 MaxDP=1.16D-03 DE=-2.40D-06 OVMax= 4.18D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.12D-06    CP:  1.01D+00  1.05D+00  6.51D-01  8.25D-01
 E= -2747.58478008365     Delta-E=       -0.000000025081 Rises=F Damp=F
 DIIS: error= 4.53D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58478008365     IErMin= 5 ErrMin= 4.53D-06
 ErrMax= 4.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-03-0.347D-01-0.134D-01 0.444D+00 0.604D+00
 Coeff:     -0.140D-03-0.347D-01-0.134D-01 0.444D+00 0.604D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.95D-06 MaxDP=9.63D-04 DE=-2.51D-08 OVMax= 2.88D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.01D+00  1.05D+00  6.56D-01  1.06D+00  4.25D-01
 E= -2747.58478009643     Delta-E=       -0.000000012779 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58478009643     IErMin= 6 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-09 BMatP= 6.92D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-03-0.259D-01-0.184D-01 0.154D+00 0.290D+00 0.600D+00
 Coeff:      0.225D-03-0.259D-01-0.184D-01 0.154D+00 0.290D+00 0.600D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.37D-06 MaxDP=2.09D-04 DE=-1.28D-08 OVMax= 2.22D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.54D-07    CP:  1.01D+00  1.05D+00  6.59D-01  1.04D+00  5.76D-01
                    CP:  9.20D-01
 E= -2747.58478010111     Delta-E=       -0.000000004685 Rises=F Damp=F
 DIIS: error= 2.03D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58478010111     IErMin= 7 ErrMin= 2.03D-06
 ErrMax= 2.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 8.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.846D-05 0.945D-02 0.457D-02-0.101D+00-0.161D+00-0.404D-01
 Coeff-Com:  0.129D+01
 Coeff:      0.846D-05 0.945D-02 0.457D-02-0.101D+00-0.161D+00-0.404D-01
 Coeff:      0.129D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.11D-06 MaxDP=1.12D-04 DE=-4.68D-09 OVMax= 4.33D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.85D-07    CP:  1.01D+00  1.05D+00  6.60D-01  1.07D+00  5.92D-01
                    CP:  1.14D+00  2.22D+00
 E= -2747.58478010811     Delta-E=       -0.000000007002 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58478010811     IErMin= 8 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-09 BMatP= 3.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03 0.203D-01 0.140D-01-0.128D+00-0.236D+00-0.452D+00
 Coeff-Com:  0.212D+00 0.157D+01
 Coeff:     -0.161D-03 0.203D-01 0.140D-01-0.128D+00-0.236D+00-0.452D+00
 Coeff:      0.212D+00 0.157D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.48D-06 MaxDP=1.83D-04 DE=-7.00D-09 OVMax= 7.28D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.97D-07    CP:  1.01D+00  1.05D+00  6.58D-01  1.09D+00  6.47D-01
                    CP:  1.51D+00  3.00D+00  2.11D+00
 E= -2747.58478011791     Delta-E=       -0.000000009794 Rises=F Damp=F
 DIIS: error= 1.41D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58478011791     IErMin= 9 ErrMin= 1.41D-06
 ErrMax= 1.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-09 BMatP= 2.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-03 0.263D-02 0.416D-02 0.356D-01 0.420D-01-0.265D+00
 Coeff-Com: -0.143D+01 0.106D+01 0.155D+01
 Coeff:     -0.126D-03 0.263D-02 0.416D-02 0.356D-01 0.420D-01-0.265D+00
 Coeff:     -0.143D+01 0.106D+01 0.155D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.43D-06 MaxDP=3.03D-04 DE=-9.79D-09 OVMax= 1.20D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.40D-07    CP:  1.01D+00  1.05D+00  6.58D-01  1.12D+00  7.05D-01
                    CP:  2.12D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58478012839     Delta-E=       -0.000000010482 Rises=F Damp=F
 DIIS: error= 6.79D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58478012839     IErMin=10 ErrMin= 6.79D-07
 ErrMax= 6.79D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-10 BMatP= 1.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-04-0.104D-01-0.611D-02 0.859D-01 0.160D+00 0.110D+00
 Coeff-Com: -0.783D+00-0.427D+00 0.753D+00 0.112D+01
 Coeff:      0.366D-04-0.104D-01-0.611D-02 0.859D-01 0.160D+00 0.110D+00
 Coeff:     -0.783D+00-0.427D+00 0.753D+00 0.112D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.73D-06 MaxDP=2.15D-04 DE=-1.05D-08 OVMax= 8.39D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.07D-06    CP:  1.01D+00  1.05D+00  6.58D-01  1.14D+00  7.71D-01
                    CP:  2.48D+00  3.00D+00  3.00D+00  3.00D+00  2.58D+00
 E= -2747.58478013138     Delta-E=       -0.000000002993 Rises=F Damp=F
 DIIS: error= 2.37D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58478013138     IErMin=11 ErrMin= 2.37D-07
 ErrMax= 2.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-10 BMatP= 5.40D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.383D-04-0.467D-02-0.314D-02 0.257D-01 0.611D-01 0.776D-01
 Coeff-Com:  0.289D-02-0.381D+00-0.986D-02 0.419D+00 0.812D+00
 Coeff:      0.383D-04-0.467D-02-0.314D-02 0.257D-01 0.611D-01 0.776D-01
 Coeff:      0.289D-02-0.381D+00-0.986D-02 0.419D+00 0.812D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.06D-07 MaxDP=4.10D-05 DE=-2.99D-09 OVMax= 1.89D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.84D-08    CP:  1.01D+00  1.05D+00  6.58D-01  1.14D+00  7.97D-01
                    CP:  2.52D+00  3.00D+00  3.00D+00  3.00D+00  2.96D+00
                    CP:  1.19D+00
 E= -2747.58478013169     Delta-E=       -0.000000000309 Rises=F Damp=F
 DIIS: error= 2.45D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58478013169     IErMin=11 ErrMin= 2.37D-07
 ErrMax= 2.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-11 BMatP= 1.39D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.828D-05 0.308D-02 0.187D-02-0.274D-01-0.451D-01-0.413D-01
 Coeff-Com:  0.276D+00 0.917D-01-0.242D+00-0.321D+00 0.713D-01 0.123D+01
 Coeff:     -0.828D-05 0.308D-02 0.187D-02-0.274D-01-0.451D-01-0.413D-01
 Coeff:      0.276D+00 0.917D-01-0.242D+00-0.321D+00 0.713D-01 0.123D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.20D-07 MaxDP=2.12D-05 DE=-3.09D-10 OVMax= 1.14D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.07D-07    CP:  1.01D+00  1.05D+00  6.58D-01  1.14D+00  8.09D-01
                    CP:  2.55D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.29D+00  1.97D+00
 E= -2747.58478013195     Delta-E=       -0.000000000261 Rises=F Damp=F
 DIIS: error= 2.26D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58478013195     IErMin=13 ErrMin= 2.26D-07
 ErrMax= 2.26D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.34D-11 BMatP= 5.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04 0.144D-02 0.987D-03-0.745D-02-0.192D-01-0.203D-01
 Coeff-Com:  0.187D-02 0.105D+00 0.523D-02-0.127D+00-0.233D+00 0.394D-01
 Coeff-Com:  0.125D+01
 Coeff:     -0.114D-04 0.144D-02 0.987D-03-0.745D-02-0.192D-01-0.203D-01
 Coeff:      0.187D-02 0.105D+00 0.523D-02-0.127D+00-0.233D+00 0.394D-01
 Coeff:      0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.41D-07 MaxDP=1.73D-05 DE=-2.61D-10 OVMax= 7.36D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.85D-08    CP:  1.01D+00  1.05D+00  6.59D-01  1.14D+00  8.13D-01
                    CP:  2.57D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.34D+00  2.80D+00  1.82D+00
 E= -2747.58478013194     Delta-E=        0.000000000014 Rises=F Damp=F
 DIIS: error= 1.97D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58478013195     IErMin=14 ErrMin= 1.97D-07
 ErrMax= 1.97D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-11 BMatP= 3.34D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D-04-0.394D-02-0.245D-02 0.353D-01 0.563D-01 0.550D-01
 Coeff-Com: -0.355D+00-0.113D+00 0.311D+00 0.405D+00-0.112D+00-0.159D+01
 Coeff-Com:  0.568D-01 0.226D+01
 Coeff:      0.100D-04-0.394D-02-0.245D-02 0.353D-01 0.563D-01 0.550D-01
 Coeff:     -0.355D+00-0.113D+00 0.311D+00 0.405D+00-0.112D+00-0.159D+01
 Coeff:      0.568D-01 0.226D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.06D-07 MaxDP=4.01D-05 DE= 1.36D-11 OVMax= 1.58D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.66D-07    CP:  1.01D+00  1.05D+00  6.59D-01  1.14D+00  8.19D-01
                    CP:  2.59D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58478013210     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 1.16D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58478013210     IErMin=15 ErrMin= 1.16D-07
 ErrMax= 1.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 2.41D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-05-0.192D-02-0.127D-02 0.136D-01 0.266D-01 0.274D-01
 Coeff-Com: -0.903D-01-0.928D-01 0.675D-01 0.189D+00 0.127D+00-0.463D+00
 Coeff-Com: -0.832D+00 0.657D+00 0.137D+01
 Coeff:      0.955D-05-0.192D-02-0.127D-02 0.136D-01 0.266D-01 0.274D-01
 Coeff:     -0.903D-01-0.928D-01 0.675D-01 0.189D+00 0.127D+00-0.463D+00
 Coeff:     -0.832D+00 0.657D+00 0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.46D-07 MaxDP=3.24D-05 DE=-1.62D-10 OVMax= 1.28D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.26D-07    CP:  1.01D+00  1.05D+00  6.59D-01  1.15D+00  8.23D-01
                    CP:  2.61D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.50D+00  3.00D+00  3.00D+00  3.00D+00  2.16D+00
 E= -2747.58478013225     Delta-E=       -0.000000000146 Rises=F Damp=F
 DIIS: error= 4.73D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58478013225     IErMin=16 ErrMin= 4.73D-08
 ErrMax= 4.73D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 9.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-05 0.393D-03 0.199D-03-0.527D-02-0.641D-02-0.350D-02
 Coeff-Com:  0.777D-01-0.566D-02-0.804D-01-0.443D-01 0.109D+00 0.331D+00
 Coeff-Com: -0.474D+00-0.481D+00 0.756D+00 0.826D+00
 Coeff:      0.167D-05 0.393D-03 0.199D-03-0.527D-02-0.641D-02-0.350D-02
 Coeff:      0.777D-01-0.566D-02-0.804D-01-0.443D-01 0.109D+00 0.331D+00
 Coeff:     -0.474D+00-0.481D+00 0.756D+00 0.826D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.07D-07 MaxDP=1.39D-05 DE=-1.46D-10 OVMax= 5.51D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.56D-08    CP:  1.01D+00  1.05D+00  6.59D-01  1.15D+00  8.23D-01
                    CP:  2.62D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.53D+00  3.00D+00  3.00D+00  3.00D+00  2.64D+00
                    CP:  1.43D+00
 E= -2747.58478013224     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 1.60D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -2747.58478013225     IErMin=17 ErrMin= 1.60D-08
 ErrMax= 1.60D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-13 BMatP= 4.05D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.277D-05 0.802D-03 0.502D-03-0.642D-02-0.118D-01-0.953D-02
 Coeff-Com:  0.548D-01 0.333D-01-0.522D-01-0.787D-01-0.817D-02 0.279D+00
 Coeff-Com:  0.131D+00-0.394D+00-0.232D+00 0.255D+00 0.104D+01
 Coeff:     -0.277D-05 0.802D-03 0.502D-03-0.642D-02-0.118D-01-0.953D-02
 Coeff:      0.548D-01 0.333D-01-0.522D-01-0.787D-01-0.817D-02 0.279D+00
 Coeff:      0.131D+00-0.394D+00-0.232D+00 0.255D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.67D-08 MaxDP=5.28D-06 DE= 1.09D-11 OVMax= 2.18D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.12D-08    CP:  1.01D+00  1.05D+00  6.59D-01  1.15D+00  8.22D-01
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.54D+00  3.00D+00  3.00D+00  3.00D+00  2.82D+00
                    CP:  1.61D+00  1.51D+00
 E= -2747.58478013215     Delta-E=        0.000000000088 Rises=F Damp=F
 DIIS: error= 7.49D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=16 EnMin= -2747.58478013225     IErMin=18 ErrMin= 7.49D-09
 ErrMax= 7.49D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-13 BMatP= 8.02D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.849D-07-0.124D-03-0.650D-04 0.131D-02 0.205D-02 0.112D-02
 Coeff-Com: -0.163D-01-0.128D-02 0.161D-01 0.131D-01-0.182D-01-0.739D-01
 Coeff-Com:  0.674D-01 0.107D+00-0.103D+00-0.156D+00-0.822D-01 0.124D+01
 Coeff:     -0.849D-07-0.124D-03-0.650D-04 0.131D-02 0.205D-02 0.112D-02
 Coeff:     -0.163D-01-0.128D-02 0.161D-01 0.131D-01-0.182D-01-0.739D-01
 Coeff:      0.674D-01 0.107D+00-0.103D+00-0.156D+00-0.822D-01 0.124D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.16D-08 MaxDP=1.05D-06 DE= 8.82D-11 OVMax= 5.56D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.05D-09    CP:  1.01D+00  1.05D+00  6.59D-01  1.15D+00  8.23D-01
                    CP:  2.63D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.55D+00  3.00D+00  3.00D+00  3.00D+00  2.86D+00
                    CP:  1.64D+00  1.61D+00  1.42D+00
 E= -2747.58478013224     Delta-E=       -0.000000000093 Rises=F Damp=F
 DIIS: error= 6.33D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=16 EnMin= -2747.58478013225     IErMin=19 ErrMin= 6.33D-09
 ErrMax= 6.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-14 BMatP= 1.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.590D-06-0.205D-03-0.125D-03 0.172D-02 0.309D-02 0.223D-02
 Coeff-Com: -0.162D-01-0.746D-02 0.159D-01 0.203D-01-0.360D-02-0.803D-01
 Coeff-Com: -0.807D-02 0.113D+00 0.193D-01-0.955D-01-0.234D+00 0.338D+00
 Coeff-Com:  0.931D+00
 Coeff:      0.590D-06-0.205D-03-0.125D-03 0.172D-02 0.309D-02 0.223D-02
 Coeff:     -0.162D-01-0.746D-02 0.159D-01 0.203D-01-0.360D-02-0.803D-01
 Coeff:     -0.807D-02 0.113D+00 0.193D-01-0.955D-01-0.234D+00 0.338D+00
 Coeff:      0.931D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.16D-09 MaxDP=4.79D-07 DE=-9.28D-11 OVMax= 1.88D-07

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58478013     A.U. after   19 cycles
            NFock= 19  Conv=0.42D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739151168065D+03 PE=-9.650024026343D+03 EE= 2.591817404695D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 07:19:34 2021, MaxMem=  4294967296 cpu:      2664.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16845309D+03


 **** Warning!!: The largest beta MO coefficient is  0.17390985D+03

 Leave Link  801 at Tue Jul 27 07:19:34 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 07:19:36 2021, MaxMem=  4294967296 cpu:        29.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 07:19:36 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     274
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 07:23:57 2021, MaxMem=  4294967296 cpu:      4161.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.55D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.21D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 5.99D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-03 4.39D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-05 7.33D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-07 3.96D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.64D-09 3.58D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.58D-11 2.27D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-13 1.84D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.11D-15 3.76D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.01D-14 8.99D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.02 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 07:41:17 2021, MaxMem=  4294967296 cpu:     16633.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     274
 Leave Link  701 at Tue Jul 27 07:41:25 2021, MaxMem=  4294967296 cpu:       137.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 07:41:25 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 07:44:54 2021, MaxMem=  4294967296 cpu:      3336.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.91278553D-01 5.95120824D+00-2.34289860D+00
 Polarizability= 1.82066085D+02-7.84946827D-01 1.42795042D+02
                -5.81004572D-01-3.64074007D+00 1.43206270D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000109765   -0.000078391   -0.000082195
      2        6          -0.000194329   -0.000005398    0.000110747
      3        1           0.000003703    0.000031538   -0.000011840
      4        1          -0.000187804   -0.000131284    0.000365751
      5        1          -0.000138915    0.000139247   -0.000126052
      6        6          -0.000080433   -0.000410443   -0.000134253
      7        8          -0.000082311    0.000180439    0.000095404
      8        8           0.000186721    0.000032064    0.000332759
      9        1           0.000159031    0.000199868   -0.000385815
     10        7           0.000126811    0.000215869    0.000162129
     11        1           0.000234711    0.000018659    0.000056195
     12        1          -0.000047643   -0.000079509   -0.000085200
     13        1          -0.000134219   -0.000058303   -0.000060548
     14        1           0.000007027    0.000009622   -0.000009975
     15        1          -0.000032747    0.000060275    0.000079144
     16        6          -0.000065166   -0.000016006   -0.000094843
     17        7           0.000012475   -0.000024816    0.000066550
     18        1           0.000058438   -0.000056516   -0.000038237
     19        8           0.000115868    0.000103676   -0.000033139
     20        6          -0.000083795   -0.000018294   -0.000010999
     21        1          -0.000092889    0.000044396    0.000161929
     22        1           0.000090665   -0.000012009    0.000011774
     23        6          -0.000028615    0.000022313    0.000052133
     24        8           0.000005881    0.000005471   -0.000037544
     25        1           0.000021076   -0.000020558   -0.000061453
     26        1           0.000116593   -0.000064240   -0.000154113
     27       29          -0.000085244   -0.000095967   -0.000150542
     28       17           0.000005344    0.000008295   -0.000017769
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000410443 RMS     0.000125111
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 07:44:54 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000550438 RMS     0.000116106
 Search for a local minimum.
 Step number  33 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .11611D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0  0  0 -1  0 -1  1  1  1  1  1  0 -1  1  1  0  0  0
 ITU=  0  1  0  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---    0.00062   0.00100   0.00136   0.00225   0.00265
     Eigenvalues ---    0.00306   0.00317   0.00340   0.00566   0.00972
     Eigenvalues ---    0.01049   0.01097   0.01253   0.01377   0.01614
     Eigenvalues ---    0.01949   0.02394   0.02509   0.02862   0.03039
     Eigenvalues ---    0.03130   0.03863   0.03954   0.04325   0.04466
     Eigenvalues ---    0.04626   0.04772   0.04808   0.04826   0.04884
     Eigenvalues ---    0.05009   0.05275   0.05438   0.06151   0.06279
     Eigenvalues ---    0.07597   0.09516   0.11830   0.12289   0.12420
     Eigenvalues ---    0.12712   0.13368   0.13463   0.14552   0.14811
     Eigenvalues ---    0.16785   0.16893   0.16961   0.17443   0.17493
     Eigenvalues ---    0.19180   0.19457   0.21752   0.24242   0.24541
     Eigenvalues ---    0.28703   0.29402   0.31327   0.32638   0.32907
     Eigenvalues ---    0.35750   0.36084   0.36174   0.36313   0.36325
     Eigenvalues ---    0.36473   0.37016   0.37075   0.38330   0.44501
     Eigenvalues ---    0.47146   0.47916   0.48837   0.51793   0.55826
     Eigenvalues ---    0.55864   0.67835   0.83414
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32
 RFO step:  Lambda=-7.04774438D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  7.16D-04 SmlDif=  1.00D-05
 RMS Error=  0.4513267319D-03 NUsed= 2 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.00764   -0.00764
 Iteration  1 RMS(Cart)=  0.00981212 RMS(Int)=  0.00006924
 Iteration  2 RMS(Cart)=  0.00007120 RMS(Int)=  0.00002808
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00002808
 ITry= 1 IFail=0 DXMaxC= 4.20D-02 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87765   0.00020   0.00003   0.00016   0.00019   2.87783
    R2        2.04890  -0.00003   0.00000   0.00000   0.00000   2.04890
    R3        2.05229  -0.00009  -0.00002  -0.00028  -0.00029   2.05200
    R4        2.05256  -0.00017   0.00000  -0.00038  -0.00038   2.05218
    R5        2.86598   0.00030  -0.00001   0.00010   0.00014   2.86612
    R6        2.77967   0.00001  -0.00001   0.00044   0.00049   2.78015
    R7        2.05769  -0.00019  -0.00001  -0.00057  -0.00058   2.05712
    R8        2.30538  -0.00015   0.00000  -0.00024  -0.00022   2.30516
    R9        2.45918   0.00018   0.00000   0.00039   0.00039   2.45956
   R10        5.20869  -0.00004  -0.00002   0.00113   0.00106   5.20975
   R11        5.44018   0.00006   0.00001  -0.00044  -0.00034   5.43984
   R12        3.81752  -0.00004  -0.00012   0.00169   0.00146   3.81898
   R13        1.81411  -0.00023  -0.00001  -0.00026  -0.00027   1.81384
   R14        1.91277  -0.00008   0.00000  -0.00023  -0.00022   1.91254
   R15        1.90801   0.00012   0.00001   0.00030   0.00030   1.90831
   R16        3.85457   0.00006   0.00011  -0.00044  -0.00035   3.85423
   R17        4.88301   0.00002   0.00026  -0.00246  -0.00219   4.88082
   R18        2.04960  -0.00002   0.00000  -0.00001  -0.00001   2.04959
   R19        1.90805   0.00006   0.00000   0.00010   0.00011   1.90816
   R20        2.05143  -0.00007   0.00000  -0.00014  -0.00014   2.05129
   R21        2.88840   0.00001  -0.00001  -0.00004  -0.00005   2.88835
   R22        2.04873  -0.00010   0.00000  -0.00020  -0.00021   2.04852
   R23        2.77869  -0.00002  -0.00001   0.00024   0.00024   2.77893
   R24        1.91136   0.00007  -0.00001  -0.00021  -0.00022   1.91114
   R25        2.30528   0.00004  -0.00001   0.00007   0.00006   2.30534
   R26        3.79722   0.00010   0.00023  -0.00110  -0.00091   3.79630
   R27        2.86066   0.00008   0.00001   0.00022   0.00023   2.86089
   R28        2.05346   0.00005   0.00000   0.00009   0.00009   2.05355
   R29        4.72443  -0.00005  -0.00013   0.00638   0.00626   4.73069
   R30        2.45989   0.00019   0.00001   0.00013   0.00013   2.46002
   R31        1.81467   0.00008   0.00000   0.00010   0.00010   1.81477
   R32        4.61853   0.00001  -0.00007  -0.00187  -0.00194   4.61659
    A1        1.90149  -0.00010  -0.00001  -0.00072  -0.00073   1.90076
    A2        1.95029   0.00055   0.00013   0.00254   0.00267   1.95296
    A3        1.94539   0.00002  -0.00010   0.00029   0.00019   1.94558
    A4        1.86397  -0.00024   0.00004  -0.00075  -0.00071   1.86326
    A5        1.89825   0.00002   0.00000   0.00000   0.00000   1.89825
    A6        1.90203  -0.00027  -0.00005  -0.00146  -0.00151   1.90052
    A7        1.99680   0.00032  -0.00010   0.00074   0.00063   1.99744
    A8        1.97761  -0.00015  -0.00014  -0.00080  -0.00095   1.97666
    A9        1.91207   0.00001   0.00006   0.00142   0.00148   1.91354
   A10        1.86868  -0.00011   0.00002  -0.00092  -0.00090   1.86778
   A11        1.82731  -0.00008   0.00011   0.00026   0.00037   1.82769
   A12        1.87156   0.00000   0.00008  -0.00073  -0.00065   1.87092
   A13        2.11391   0.00000   0.00008   0.00017   0.00017   2.11408
   A14        2.09571   0.00042   0.00002   0.00157   0.00161   2.09733
   A15        1.38355   0.00003   0.00013   0.00014   0.00025   1.38380
   A16        2.07279  -0.00042  -0.00009  -0.00162  -0.00166   2.07113
   A17        2.79464  -0.00045  -0.00020  -0.00187  -0.00209   2.79256
   A18        2.76624   0.00009   0.00011   0.00044   0.00038   2.76662
   A19        1.98270   0.00053   0.00007   0.00272   0.00279   1.98549
   A20        1.92047  -0.00001  -0.00006   0.00048   0.00042   1.92088
   A21        1.91423  -0.00006   0.00004  -0.00084  -0.00081   1.91342
   A22        1.91356   0.00006   0.00013   0.00077   0.00086   1.91442
   A23        1.85626   0.00004  -0.00002  -0.00004  -0.00004   1.85622
   A24        1.91594   0.00005  -0.00021   0.00122   0.00103   1.91698
   A25        1.90230   0.00000   0.00000  -0.00016  -0.00016   1.90213
   A26        1.90242  -0.00001   0.00000  -0.00014  -0.00014   1.90228
   A27        1.88287  -0.00008   0.00000  -0.00012  -0.00013   1.88274
   A28        1.93575  -0.00002  -0.00001  -0.00035  -0.00036   1.93539
   A29        1.89778  -0.00012   0.00001  -0.00088  -0.00087   1.89692
   A30        1.94162   0.00023   0.00000   0.00163   0.00163   1.94325
   A31        1.91952   0.00003   0.00000   0.00025   0.00024   1.91976
   A32        1.85603   0.00005   0.00000   0.00030   0.00029   1.85631
   A33        1.92980  -0.00008  -0.00004  -0.00034  -0.00034   1.92946
   A34        2.01631   0.00003  -0.00005   0.00016   0.00010   2.01642
   A35        1.93724  -0.00015  -0.00001  -0.00097  -0.00099   1.93626
   A36        1.91861   0.00005   0.00003  -0.00007  -0.00004   1.91858
   A37        1.90938   0.00007   0.00000   0.00043   0.00043   1.90981
   A38        1.87137   0.00004   0.00000   0.00059   0.00059   1.87196
   A39        1.92883   0.00003  -0.00002   0.00023   0.00022   1.92905
   A40        1.89775  -0.00004  -0.00001  -0.00021  -0.00021   1.89754
   A41        0.92624  -0.00002   0.00002  -0.00244  -0.00243   0.92380
   A42        2.12112  -0.00010   0.00001   0.00016   0.00014   2.12126
   A43        2.07283  -0.00009   0.00000  -0.00048  -0.00046   2.07238
   A44        2.08875   0.00018  -0.00001   0.00033   0.00032   2.08908
   A45        1.98633   0.00027   0.00001   0.00087   0.00088   1.98722
   A46        1.00956   0.00002   0.00000  -0.00048  -0.00044   1.00912
   A47        1.30051   0.00004  -0.00005  -0.00024  -0.00027   1.30024
   A48        2.00659  -0.00003  -0.00004  -0.00024  -0.00024   2.00635
   A49        2.75416   0.00004   0.00007  -0.00244  -0.00246   2.75170
   A50        1.65202   0.00002  -0.00013  -0.00046  -0.00057   1.65145
   A51        1.40722  -0.00002  -0.00003  -0.00125  -0.00126   1.40596
   A52        1.71493   0.00000  -0.00007  -0.00049  -0.00054   1.71439
   A53        3.02086   0.00002  -0.00045   0.01281   0.01241   3.03327
   A54        1.73082   0.00000  -0.00022   0.00351   0.00331   1.73413
   A55        2.80436  -0.00001  -0.00054   0.00686   0.00627   2.81063
   A56        1.80581   0.00001   0.00030  -0.00685  -0.00655   1.79926
   A57        1.70446   0.00003   0.00036  -0.00345  -0.00306   1.70140
   A58        1.47792   0.00000   0.00026  -0.00570  -0.00539   1.47253
   A59        1.44956  -0.00001   0.00044  -0.00430  -0.00385   1.44571
   A60        1.51048  -0.00001  -0.00009   0.00427   0.00417   1.51465
   A61        1.76153  -0.00002   0.00020  -0.00417  -0.00395   1.75758
   A62        1.30710   0.00002  -0.00018   0.00731   0.00717   1.31427
   A63        2.89400  -0.00001  -0.00002  -0.00338  -0.00344   2.89056
   A64        3.30710   0.00000  -0.00009  -0.00047  -0.00050   3.30659
   A65        3.56095  -0.00002  -0.00012  -0.00240  -0.00250   3.55845
   A66        3.04028   0.00004  -0.00065   0.00935   0.00865   3.04893
    D1       -3.11700   0.00010  -0.00003   0.01495   0.01492  -3.10208
    D2       -0.96807   0.00008  -0.00021   0.01363   0.01342  -0.95464
    D3        1.12096  -0.00001  -0.00016   0.01318   0.01301   1.13397
    D4        1.11077   0.00013  -0.00016   0.01481   0.01466   1.12543
    D5       -3.02348   0.00011  -0.00033   0.01349   0.01316  -3.01032
    D6       -0.93446   0.00002  -0.00028   0.01304   0.01275  -0.92170
    D7       -1.02218   0.00006  -0.00011   0.01467   0.01456  -1.00762
    D8        1.12675   0.00005  -0.00028   0.01335   0.01306   1.13982
    D9       -3.06741  -0.00004  -0.00024   0.01289   0.01266  -3.05475
   D10        2.49159  -0.00008  -0.00110  -0.00500  -0.00610   2.48549
   D11       -0.69276  -0.00017  -0.00093  -0.00168  -0.00263  -0.69538
   D12        2.53446  -0.00007  -0.00064  -0.00072  -0.00135   2.53311
   D13        0.28495  -0.00002  -0.00086  -0.00375  -0.00460   0.28035
   D14       -2.89940  -0.00012  -0.00069  -0.00043  -0.00113  -2.90053
   D15        0.32782  -0.00002  -0.00040   0.00053   0.00015   0.32797
   D16       -1.69836   0.00006  -0.00101  -0.00266  -0.00366  -1.70202
   D17        1.40048  -0.00004  -0.00083   0.00066  -0.00019   1.40029
   D18       -1.65549   0.00006  -0.00054   0.00162   0.00109  -1.65440
   D19       -0.58025  -0.00011   0.00057   0.00151   0.00208  -0.57817
   D20        1.45590  -0.00010   0.00054   0.00125   0.00180   1.45770
   D21       -2.68913  -0.00020   0.00079  -0.00080  -0.00001  -2.68914
   D22        1.63776   0.00011   0.00036   0.00119   0.00154   1.63930
   D23       -2.60928   0.00012   0.00033   0.00092   0.00126  -2.60802
   D24       -0.47112   0.00002   0.00058  -0.00112  -0.00055  -0.47168
   D25       -2.69227  -0.00003   0.00053   0.00073   0.00126  -2.69101
   D26       -0.65613  -0.00002   0.00050   0.00047   0.00098  -0.65515
   D27        1.48203  -0.00012   0.00075  -0.00158  -0.00083   1.48119
   D28       -0.00091   0.00000   0.00001   0.03195   0.03191   0.03100
   D29       -3.10030   0.00007  -0.00017   0.02860   0.02841  -3.07188
   D30        0.06718  -0.00014  -0.00068  -0.01864  -0.01931   0.04787
   D31       -3.11616  -0.00022  -0.00050  -0.01536  -0.01588  -3.13205
   D32        2.95908  -0.00011  -0.00145  -0.02020  -0.02164   2.93744
   D33       -0.26528   0.00001   0.00033  -0.00066  -0.00034  -0.26563
   D34       -0.00930   0.00005   0.00034  -0.00006   0.00027  -0.00903
   D35       -3.04958   0.00001   0.00099  -0.00941  -0.00838  -3.05796
   D36        0.35685  -0.00001   0.00177  -0.02788  -0.02608   0.33077
   D37        1.41248   0.00003   0.00083  -0.00446  -0.00361   1.40886
   D38        3.09571  -0.00006   0.00101   0.00050   0.00148   3.09719
   D39       -2.93149  -0.00003   0.00102   0.00109   0.00209  -2.92941
   D40        0.31141  -0.00007   0.00167  -0.00826  -0.00656   0.30485
   D41       -2.56535  -0.00009   0.00244  -0.02673  -0.02426  -2.58960
   D42       -1.50972  -0.00004   0.00151  -0.00330  -0.00180  -1.51151
   D43       -0.10191   0.00003   0.00094  -0.03462  -0.03374  -0.13565
   D44       -2.97903  -0.00007   0.00083  -0.03795  -0.03716  -3.01619
   D45        0.28588   0.00003  -0.00033   0.00076   0.00044   0.28632
   D46        0.41495   0.00001  -0.00023   0.00316   0.00294   0.41788
   D47        1.56659   0.00000   0.00053  -0.01189  -0.01143   1.55516
   D48       -2.62733  -0.00001   0.00015  -0.00705  -0.00697  -2.63430
   D49       -1.29708   0.00002   0.00005  -0.00079  -0.00075  -1.29783
   D50       -1.82574  -0.00003  -0.00021  -0.00109  -0.00128  -1.82702
   D51       -1.69668  -0.00004  -0.00010   0.00130   0.00122  -1.69546
   D52       -0.54503  -0.00006   0.00066  -0.01375  -0.01314  -0.55817
   D53        1.54423  -0.00006   0.00027  -0.00891  -0.00869   1.53554
   D54        2.87448  -0.00003   0.00017  -0.00265  -0.00247   2.87201
   D55        1.11905  -0.00002   0.00007  -0.00049  -0.00041   1.11864
   D56       -3.09671  -0.00003   0.00009  -0.00040  -0.00032  -3.09702
   D57       -1.01399   0.00000   0.00010  -0.00043  -0.00033  -1.01433
   D58       -0.97539   0.00000   0.00008   0.00002   0.00010  -0.97529
   D59        1.09203  -0.00001   0.00009   0.00010   0.00020   1.09223
   D60       -3.10844   0.00002   0.00010   0.00007   0.00018  -3.10826
   D61       -3.09008   0.00001   0.00007   0.00027   0.00034  -3.08974
   D62       -1.02265   0.00001   0.00008   0.00035   0.00043  -1.02222
   D63        1.06006   0.00004   0.00009   0.00032   0.00041   1.06048
   D64       -0.50380   0.00004  -0.00013   0.00929   0.00916  -0.49463
   D65       -2.59956   0.00003  -0.00017   0.00957   0.00941  -2.59014
   D66        1.61790   0.00004  -0.00015   0.00934   0.00920   1.62710
   D67       -2.54835   0.00001  -0.00010   0.00898   0.00887  -2.53948
   D68        1.63908   0.00000  -0.00014   0.00926   0.00912   1.64820
   D69       -0.42665   0.00001  -0.00012   0.00903   0.00891  -0.41775
   D70        2.12141  -0.00003   0.00001  -0.00213  -0.00211   2.11930
   D71       -2.07846  -0.00001  -0.00001  -0.00184  -0.00184  -2.08030
   D72       -0.06977  -0.00004   0.00015  -0.01030  -0.01012  -0.07989
   D73        3.10502  -0.00006   0.00015  -0.01051  -0.01034   3.09469
   D74        2.72505   0.00001   0.00009   0.00580   0.00584   2.73089
   D75        1.61692   0.00003  -0.00046   0.01421   0.01380   1.63072
   D76       -0.51578   0.00003  -0.00019   0.01201   0.01181  -0.50397
   D77       -1.80527   0.00001   0.00003   0.00309   0.00312  -1.80215
   D78       -1.80928   0.00012  -0.00005   0.00421   0.00415  -1.80513
   D79        1.29882   0.00014  -0.00004   0.00440   0.00436   1.30317
   D80        0.29832  -0.00001  -0.00004   0.00335   0.00330   0.30162
   D81       -2.87677   0.00002  -0.00003   0.00355   0.00350  -2.87327
   D82        2.38410   0.00003  -0.00007   0.00385   0.00378   2.38787
   D83       -0.79099   0.00005  -0.00006   0.00404   0.00398  -0.78701
   D84       -2.07879   0.00004  -0.00056   0.00849   0.00791  -2.07087
   D85        2.54296  -0.00002   0.00071  -0.01088  -0.01016   2.53279
   D86       -1.54672   0.00003   0.00067  -0.01500  -0.01429  -1.56102
   D87       -1.72493  -0.00002   0.00081  -0.01813  -0.01733  -1.74226
   D88        1.30282   0.00002   0.00015  -0.00821  -0.00809   1.29473
   D89        3.08829   0.00000   0.00040  -0.01468  -0.01423   3.07406
   D90       -3.09893   0.00010  -0.00009   0.00411   0.00402  -3.09491
   D91        0.07523   0.00008  -0.00010   0.00391   0.00381   0.07904
         Item               Value     Threshold  Converged?
 Maximum Force            0.000550     0.000450     NO 
 RMS     Force            0.000116     0.000300     YES
 Maximum Displacement     0.041963     0.001800     NO 
 RMS     Displacement     0.009807     0.001200     NO 
 Predicted change in Energy=-1.921290D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 07:44:54 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.951019    4.915498    1.233732
      2          6           0       -9.220436    4.396318    0.002524
      3          1           0      -10.702891    4.191598    1.527362
      4          1           0      -10.473813    5.845645    1.032171
      5          1           0       -9.269599    5.068228    2.065394
      6          6           0       -8.098286    5.292271   -0.485727
      7          8           0       -7.063006    4.822271   -0.927659
      8          8           0       -8.244205    6.585596   -0.479605
      9          1           0       -9.079985    6.878736   -0.109687
     10          7           0       -8.648961    3.053594    0.189384
     11          1           0       -9.912309    4.337789   -0.835860
     12          1           0       -8.355214    2.931998    1.150227
     13          1           0       -9.358849    2.355977    0.018632
     14          1           0       -4.886516   -0.308511    1.089373
     15          1           0       -6.930097    0.442145    0.120937
     16          6           0       -4.496384    0.556855    0.564690
     17          7           0       -6.575787    0.828738   -0.741972
     18          1           0       -4.730916    1.450582    1.134384
     19          8           0       -5.173264    2.817603   -1.762373
     20          6           0       -5.122925    0.618303   -0.828086
     21          1           0       -3.418737    0.453801    0.508276
     22          1           0       -7.050253    0.339601   -1.489245
     23          6           0       -4.545471    1.783869   -1.602653
     24          8           0       -3.337792    1.704565   -2.082101
     25          1           0       -4.902142   -0.300595   -1.364540
     26          1           0       -2.923791    0.847834   -1.952262
     27         29           0       -7.054730    2.805601   -1.058322
     28         17           0       -8.314241    2.536838   -3.134283
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522884   0.000000
     3  H    1.084232   2.136520   0.000000
     4  H    1.085870   2.175242   1.741712   0.000000
     5  H    1.085966   2.170096   1.764166   1.766935   0.000000
     6  C    2.555605   1.516687   3.471019   2.872867   2.816094
     7  O    3.608452   2.387714   4.435498   4.064706   3.726650
     8  O    2.939043   2.445080   3.975460   2.793591   3.135421
     9  H    2.533334   2.488919   3.540405   2.076987   2.836349
    10  N    2.500541   1.471192   2.702567   3.440338   2.821942
    11  H    2.149060   1.088578   2.496240   2.465452   3.060048
    12  H    2.547124   2.051844   2.690801   3.604405   2.497420
    13  H    2.894526   2.045094   2.729876   3.801077   3.399045
    14  H    7.277383   6.488414   7.367023   8.312328   7.005238
    15  H    5.511367   4.571122   5.501855   6.525801   5.536680
    16  C    7.014159   6.113442   7.256640   7.994967   6.737075
    17  N    5.656607   4.502895   5.787201   6.596328   5.754233
    18  H    6.266178   5.487645   6.582711   7.232419   5.878247
    19  O    6.017039   4.689008   6.579285   6.713742   6.041281
    20  C    6.784355   5.634972   7.032255   7.708286   6.735650
    21  H    7.943786   7.032704   8.250368   8.894973   7.612499
    22  H    6.063652   4.836529   6.105699   6.956638   6.318296
    23  C    6.860913   5.590776   7.314914   7.654120   6.823413
    24  O    8.064714   6.796815   8.570779   8.818732   7.981371
    25  H    7.710369   6.525144   7.886164   8.635045   7.724208
    26  H    8.722293   7.487367   9.154395   9.533509   8.615253
    27  Cu   4.253665   2.888954   4.681434   5.030125   4.447778
    28  Cl   5.236088   3.757447   5.493161   5.742063   5.861508
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219840   0.000000
     8  O    1.301546   2.169170   0.000000
     9  H    1.903158   2.994383   0.959843   0.000000
    10  N    2.402227   2.625121   3.617515   3.860951   0.000000
    11  H    2.079497   2.891657   2.821724   2.770650   2.072760
    12  H    2.883270   3.092013   4.002182   4.205879   1.012074
    13  H    3.234999   3.499853   4.402312   4.533165   1.009835
    14  H    6.645687   5.927095   7.827163   8.407107   5.125400
    15  H    5.025577   4.505855   6.311064   6.790060   3.127114
    16  C    6.041626   5.196964   7.175126   7.837753   4.859883
    17  N    4.723007   4.027428   5.999490   6.578242   3.180481
    18  H    5.359339   4.589003   6.427793   7.065902   4.337482
    19  O    4.038510   2.878640   5.027320   5.872533   3.993184
    20  C    5.551213   4.631110   6.743324   7.440931   4.404409
    21  H    6.804191   5.867379   7.865110   8.585534   5.849433
    22  H    5.160849   4.517729   6.438738   6.984502   3.569232
    23  C    5.116532   4.003185   6.164289   6.982008   4.654270
    24  O    6.171090   4.993000   7.103897   7.977170   5.931951
    25  H    6.501369   5.577092   7.705331   8.400703   5.263451
    26  H    6.977045   5.829157   7.962251   8.812808   6.498431
    27  Cu   2.756882   2.020915   4.004763   4.646718   2.039569
    28  Cl   3.828040   3.414379   4.841968   5.346645   3.380212
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.888830   0.000000
    13  H    2.228016   1.618516   0.000000
    14  H    7.110079   4.747259   5.314860   0.000000
    15  H    4.998509   3.047911   3.093873   2.382766   0.000000
    16  C    6.751982   4.568887   5.213309   1.084599   2.476497
    17  N    4.842999   3.342227   3.264416   2.738758   1.009753
    18  H    6.250173   3.915403   4.845865   1.766535   2.623055
    19  O    5.062405   4.315221   4.572111   4.241140   3.503729
    20  C    6.064062   4.440113   4.656125   2.142784   2.048792
    21  H    7.684956   5.560788   6.256433   1.753046   3.532679
    22  H    4.960220   3.923042   3.416003   3.427984   1.617912
    23  C    5.992782   4.838459   5.111211   3.426568   3.233794
    24  O    7.191055   6.093362   6.410191   4.063160   4.399061
    25  H    6.848057   5.356997   5.369616   2.453975   2.621241
    26  H    7.890852   6.593144   6.897021   3.800128   4.529154
    27  Cu   3.250054   2.566111   2.582819   4.360211   2.644260
    28  Cl   3.328662   4.302889   3.326377   6.138776   4.110967
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.470871   0.000000
    18  H    1.085497   2.703877   0.000000
    19  O    3.314268   2.638915   3.233515   0.000000
    20  C    1.528449   1.470547   2.167406   2.390051   0.000000
    21  H    1.084032   3.416235   1.762781   3.717764   2.171907
    22  H    3.284524   1.011331   3.673830   3.120605   2.056550
    23  C    2.491054   2.403171   2.763483   1.219934   1.513919
    24  O    3.108871   3.612151   3.514410   2.170262   2.437051
    25  H    2.149835   2.112835   3.056233   3.155144   1.086692
    26  H    2.982074   3.847369   3.627174   2.996027   2.480453
    27  Cu   3.773084   2.058508   3.470468   2.008917   2.927312
    28  Cl   5.672633   3.415111   5.678176   3.438997   4.379934
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.146208   0.000000
    23  C    2.737632   2.893562   0.000000
    24  O    2.877675   3.999621   1.301787   0.000000
    25  H    2.505403   2.244946   2.128121   2.642490   0.000000
    26  H    2.540567   4.183345   1.904793   0.960335   2.361817
    27  Cu   4.604958   2.503372   2.763442   4.009493   3.791551
    28  Cl   6.447731   3.021864   4.137206   5.154106   4.777597
                   26         27         28
    26  H    0.000000
    27  Cu   4.657966   0.000000
    28  Cl   5.771210   2.442992   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.94D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.847551    1.470727   -0.588796
      2          6           0        2.749345    0.428871   -0.422502
      3          1           0        3.981533    1.674371   -1.645270
      4          1           0        4.803002    1.115205   -0.214857
      5          1           0        3.595341    2.398312   -0.083525
      6          6           0        2.420026    0.088580    1.018362
      7          8           0        1.271721   -0.127534    1.368648
      8          8           0        3.372419   -0.020760    1.898710
      9          1           0        4.245507    0.172565    1.549939
     10          7           0        1.486212    0.807143   -1.075044
     11          1           0        3.069505   -0.513682   -0.863065
     12          1           0        1.363631    1.811097   -1.038385
     13          1           0        1.522832    0.560716   -2.053665
     14          1           0       -3.315033    2.595455   -1.215431
     15          1           0       -1.495310    1.227636   -1.919174
     16          6           0       -3.132031    2.090577   -0.273114
     17          7           0       -1.659226    0.417437   -1.339253
     18          1           0       -2.273679    2.546078    0.210678
     19          8           0       -1.577623   -0.470398    1.144487
     20          6           0       -2.881491    0.607325   -0.543941
     21          1           0       -4.002686    2.235087    0.356332
     22          1           0       -1.763664   -0.367092   -1.968854
     23          6           0       -2.685487   -0.130010    0.763679
     24          8           0       -3.712524   -0.379065    1.523821
     25          1           0       -3.740161    0.183725   -1.057895
     26          1           0       -4.552903   -0.118460    1.138993
     27         29           0       -0.073749   -0.115131   -0.139216
     28         17           0        0.304264   -2.359331   -1.027408
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8294421      0.3127185      0.3018386
 Leave Link  202 at Tue Jul 27 07:44:54 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.3997334527 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.12D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     143
 GePol: Fraction of low-weight points (<1% of avg)   =       6.51%
 GePol: Cavity surface area                          =    297.147 Ang**2
 GePol: Cavity volume                                =    306.190 Ang**3
 Leave Link  301 at Tue Jul 27 07:44:54 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.13D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 07:44:55 2021, MaxMem=  4294967296 cpu:         6.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 07:44:55 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.005757    0.000155    0.000082 Ang=  -0.66 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04837910148    
 Leave Link  401 at Tue Jul 27 07:44:58 2021, MaxMem=  4294967296 cpu:        38.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   2175.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.54D-15 for   1652    799.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2175.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.14D-12 for   1695   1691.
 E= -2747.58439384634    
 DIIS: error= 8.52D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58439384634     IErMin= 1 ErrMin= 8.52D-04
 ErrMax= 8.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 1.56D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.52D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=5.48D-04 MaxDP=6.88D-02              OVMax= 2.89D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.11D-04    CP:  1.00D+00
 E= -2747.58476473827     Delta-E=       -0.000370891930 Rises=F Damp=F
 DIIS: error= 6.00D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58476473827     IErMin= 2 ErrMin= 6.00D-05
 ErrMax= 6.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-05 BMatP= 1.56D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.855D-01 0.109D+01
 Coeff:     -0.855D-01 0.109D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.64D-05 MaxDP=5.75D-03 DE=-3.71D-04 OVMax= 8.79D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.38D-05    CP:  1.00D+00  1.10D+00
 E= -2747.58478062761     Delta-E=       -0.000015889343 Rises=F Damp=F
 DIIS: error= 1.86D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58478062761     IErMin= 3 ErrMin= 1.86D-05
 ErrMax= 1.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 2.78D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-01 0.431D-01 0.970D+00
 Coeff:     -0.134D-01 0.431D-01 0.970D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=1.42D-03 DE=-1.59D-05 OVMax= 2.68D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.61D-05    CP:  1.00D+00  1.10D+00  1.05D+00
 E= -2747.58478143469     Delta-E=       -0.000000807085 Rises=F Damp=F
 DIIS: error= 1.88D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58478143469     IErMin= 3 ErrMin= 1.86D-05
 ErrMax= 1.88D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-06 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-02-0.104D+00 0.524D+00 0.577D+00
 Coeff:      0.261D-02-0.104D+00 0.524D+00 0.577D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=9.65D-04 DE=-8.07D-07 OVMax= 1.51D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.34D-06    CP:  1.00D+00  1.10D+00  1.15D+00  6.19D-01
 E= -2747.58478190315     Delta-E=       -0.000000468456 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58478190315     IErMin= 5 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.182D-02-0.401D-01 0.119D+00 0.194D+00 0.726D+00
 Coeff:      0.182D-02-0.401D-01 0.119D+00 0.194D+00 0.726D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.39D-06 MaxDP=1.14D-03 DE=-4.68D-07 OVMax= 1.53D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.12D-06    CP:  1.00D+00  1.10D+00  1.16D+00  7.72D-01  9.74D-01
 E= -2747.58478203268     Delta-E=       -0.000000129528 Rises=F Damp=F
 DIIS: error= 9.85D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58478203268     IErMin= 6 ErrMin= 9.85D-06
 ErrMax= 9.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-08 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-03 0.193D-01-0.139D+00-0.117D+00 0.355D+00 0.881D+00
 Coeff:     -0.105D-03 0.193D-01-0.139D+00-0.117D+00 0.355D+00 0.881D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.57D-06 MaxDP=6.09D-04 DE=-1.30D-07 OVMax= 2.16D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.66D-06    CP:  1.00D+00  1.10D+00  1.18D+00  7.94D-01  1.55D+00
                    CP:  1.28D+00
 E= -2747.58478219006     Delta-E=       -0.000000157381 Rises=F Damp=F
 DIIS: error= 9.19D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58478219006     IErMin= 7 ErrMin= 9.19D-06
 ErrMax= 9.19D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-08 BMatP= 9.71D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.762D-03 0.177D-01-0.508D-01-0.807D-01-0.310D+00 0.536D-01
 Coeff-Com:  0.137D+01
 Coeff:     -0.762D-03 0.177D-01-0.508D-01-0.807D-01-0.310D+00 0.536D-01
 Coeff:      0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.69D-06 MaxDP=7.00D-04 DE=-1.57D-07 OVMax= 3.20D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.75D-06    CP:  1.00D+00  1.10D+00  1.20D+00  9.16D-01  2.06D+00
                    CP:  2.22D+00  2.09D+00
 E= -2747.58478238437     Delta-E=       -0.000000194313 Rises=F Damp=F
 DIIS: error= 7.47D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58478238437     IErMin= 8 ErrMin= 7.47D-06
 ErrMax= 7.47D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-08 BMatP= 6.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.226D-03-0.163D-01 0.153D+00 0.113D+00-0.567D+00-0.116D+01
 Coeff-Com:  0.606D+00 0.187D+01
 Coeff:     -0.226D-03-0.163D-01 0.153D+00 0.113D+00-0.567D+00-0.116D+01
 Coeff:      0.606D+00 0.187D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.51D-03 DE=-1.94D-07 OVMax= 6.90D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.80D-06    CP:  1.00D+00  1.11D+00  1.25D+00  1.11D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00
 E= -2747.58478269379     Delta-E=       -0.000000309416 Rises=F Damp=F
 DIIS: error= 4.99D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58478269379     IErMin= 9 ErrMin= 4.99D-06
 ErrMax= 4.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-08 BMatP= 4.69D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.600D-03-0.288D-01 0.150D+00 0.152D+00-0.698D-01-0.844D+00
 Coeff-Com: -0.941D+00 0.129D+01 0.129D+01
 Coeff:      0.600D-03-0.288D-01 0.150D+00 0.152D+00-0.698D-01-0.844D+00
 Coeff:     -0.941D+00 0.129D+01 0.129D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-05 MaxDP=1.71D-03 DE=-3.09D-07 OVMax= 7.97D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.61D-06    CP:  1.00D+00  1.11D+00  1.30D+00  1.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.94D+00
 E= -2747.58478287127     Delta-E=       -0.000000177478 Rises=F Damp=F
 DIIS: error= 1.48D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58478287127     IErMin=10 ErrMin= 1.48D-06
 ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-09 BMatP= 2.40D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.353D-03-0.941D-02 0.289D-01 0.413D-01 0.121D+00-0.725D-01
 Coeff-Com: -0.618D+00 0.104D+00 0.597D+00 0.808D+00
 Coeff:      0.353D-03-0.941D-02 0.289D-01 0.413D-01 0.121D+00-0.725D-01
 Coeff:     -0.618D+00 0.104D+00 0.597D+00 0.808D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.73D-06 MaxDP=5.10D-04 DE=-1.77D-07 OVMax= 2.47D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.55D-06    CP:  1.00D+00  1.11D+00  1.32D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.32D+00
 E= -2747.58478288915     Delta-E=       -0.000000017882 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58478288915     IErMin=11 ErrMin= 1.05D-06
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-09 BMatP= 5.39D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.283D-04 0.340D-02-0.227D-01-0.199D-01 0.461D-01 0.148D+00
 Coeff-Com:  0.386D-01-0.238D+00-0.114D+00 0.213D+00 0.945D+00
 Coeff:     -0.283D-04 0.340D-02-0.227D-01-0.199D-01 0.461D-01 0.148D+00
 Coeff:      0.386D-01-0.238D+00-0.114D+00 0.213D+00 0.945D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.24D-06 MaxDP=1.14D-04 DE=-1.79D-08 OVMax= 6.91D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.31D-07    CP:  1.00D+00  1.11D+00  1.32D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.27D+00
 E= -2747.58478289216     Delta-E=       -0.000000003009 Rises=F Damp=F
 DIIS: error= 9.34D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58478289216     IErMin=12 ErrMin= 9.34D-07
 ErrMax= 9.34D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-10 BMatP= 1.31D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.736D-04 0.247D-02-0.958D-02-0.120D-01-0.133D-01 0.352D-01
 Coeff-Com:  0.137D+00-0.709D-01-0.138D+00-0.114D+00 0.187D+00 0.996D+00
 Coeff:     -0.736D-04 0.247D-02-0.958D-02-0.120D-01-0.133D-01 0.352D-01
 Coeff:      0.137D+00-0.709D-01-0.138D+00-0.114D+00 0.187D+00 0.996D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.03D-07 MaxDP=5.80D-05 DE=-3.01D-09 OVMax= 2.65D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.82D-07    CP:  1.00D+00  1.11D+00  1.32D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.34D+00  1.79D+00
 E= -2747.58478289377     Delta-E=       -0.000000001617 Rises=F Damp=F
 DIIS: error= 8.16D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58478289377     IErMin=13 ErrMin= 8.16D-07
 ErrMax= 8.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-10 BMatP= 7.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.367D-04-0.410D-02 0.268D-01 0.234D-01-0.530D-01-0.174D+00
 Coeff-Com: -0.431D-01 0.272D+00 0.137D+00-0.236D+00-0.110D+01-0.733D-01
 Coeff-Com:  0.223D+01
 Coeff:      0.367D-04-0.410D-02 0.268D-01 0.234D-01-0.530D-01-0.174D+00
 Coeff:     -0.431D-01 0.272D+00 0.137D+00-0.236D+00-0.110D+01-0.733D-01
 Coeff:      0.223D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.09D-06 MaxDP=1.35D-04 DE=-1.62D-09 OVMax= 6.43D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.40D-07    CP:  1.00D+00  1.11D+00  1.32D+00  1.45D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.46D+00  3.00D+00  2.98D+00
 E= -2747.58478289689     Delta-E=       -0.000000003118 Rises=F Damp=F
 DIIS: error= 5.32D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58478289689     IErMin=14 ErrMin= 5.32D-07
 ErrMax= 5.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 5.68D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.652D-04-0.242D-02 0.991D-02 0.123D-01 0.501D-02-0.350D-01
 Coeff-Com: -0.132D+00 0.866D-01 0.128D+00 0.856D-01-0.263D+00-0.881D+00
 Coeff-Com:  0.177D+00 0.181D+01
 Coeff:      0.652D-04-0.242D-02 0.991D-02 0.123D-01 0.501D-02-0.350D-01
 Coeff:     -0.132D+00 0.866D-01 0.128D+00 0.856D-01-0.263D+00-0.881D+00
 Coeff:      0.177D+00 0.181D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.29D-06 MaxDP=1.56D-04 DE=-3.12D-09 OVMax= 7.85D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.27D-07    CP:  1.00D+00  1.11D+00  1.31D+00  1.46D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.53D+00
                    CP:  1.58D+00  3.00D+00  3.00D+00  2.88D+00
 E= -2747.58478289884     Delta-E=       -0.000000001955 Rises=F Damp=F
 DIIS: error= 1.84D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58478289884     IErMin=15 ErrMin= 1.84D-07
 ErrMax= 1.84D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.75D-11 BMatP= 2.56D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.760D-05 0.735D-03-0.663D-02-0.460D-02 0.231D-01 0.509D-01
 Coeff-Com: -0.290D-01-0.709D-01-0.679D-02 0.116D+00 0.313D+00-0.262D+00
 Coeff-Com: -0.745D+00 0.582D+00 0.104D+01
 Coeff:      0.760D-05 0.735D-03-0.663D-02-0.460D-02 0.231D-01 0.509D-01
 Coeff:     -0.290D-01-0.709D-01-0.679D-02 0.116D+00 0.313D+00-0.262D+00
 Coeff:     -0.745D+00 0.582D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.99D-07 MaxDP=6.14D-05 DE=-1.95D-09 OVMax= 3.27D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.52D-07    CP:  1.00D+00  1.11D+00  1.31D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.63D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
 E= -2747.58478289906     Delta-E=       -0.000000000212 Rises=F Damp=F
 DIIS: error= 7.04D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58478289906     IErMin=16 ErrMin= 7.04D-08
 ErrMax= 7.04D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-11 BMatP= 5.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.766D-05 0.767D-03-0.483D-02-0.430D-02 0.101D-01 0.297D-01
 Coeff-Com:  0.902D-02-0.479D-01-0.257D-01 0.400D-01 0.192D+00 0.316D-01
 Coeff-Com: -0.380D+00-0.452D-01 0.489D+00 0.706D+00
 Coeff:     -0.766D-05 0.767D-03-0.483D-02-0.430D-02 0.101D-01 0.297D-01
 Coeff:      0.902D-02-0.479D-01-0.257D-01 0.400D-01 0.192D+00 0.316D-01
 Coeff:     -0.380D+00-0.452D-01 0.489D+00 0.706D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.05D-07 MaxDP=1.22D-05 DE=-2.12D-10 OVMax= 6.17D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  3.00D-08    CP:  1.00D+00  1.11D+00  1.31D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.54D+00
                    CP:  1.24D+00
 E= -2747.58478289911     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 3.07D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58478289911     IErMin=17 ErrMin= 3.07D-08
 ErrMax= 3.07D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-12 BMatP= 1.51D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.439D-05 0.969D-04-0.176D-03-0.421D-03-0.207D-02-0.825D-03
 Coeff-Com:  0.918D-02 0.252D-03-0.770D-02-0.125D-01-0.548D-02 0.722D-01
 Coeff-Com:  0.388D-01-0.148D+00-0.738D-01 0.231D+00 0.900D+00
 Coeff:     -0.439D-05 0.969D-04-0.176D-03-0.421D-03-0.207D-02-0.825D-03
 Coeff:      0.918D-02 0.252D-03-0.770D-02-0.125D-01-0.548D-02 0.722D-01
 Coeff:      0.388D-01-0.148D+00-0.738D-01 0.231D+00 0.900D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.94D-08 MaxDP=4.97D-06 DE=-4.91D-11 OVMax= 1.57D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.48D-08    CP:  1.00D+00  1.11D+00  1.31D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.55D+00
                    CP:  1.32D+00  1.48D+00
 E= -2747.58478289916     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 1.71D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58478289916     IErMin=18 ErrMin= 1.71D-08
 ErrMax= 1.71D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-13 BMatP= 2.98D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.194D-05-0.250D-03 0.164D-02 0.143D-02-0.394D-02-0.102D-01
 Coeff-Com: -0.161D-02 0.167D-01 0.727D-02-0.158D-01-0.667D-01 0.208D-02
 Coeff-Com:  0.135D+00-0.915D-02-0.177D+00-0.198D+00 0.148D+00 0.117D+01
 Coeff:      0.194D-05-0.250D-03 0.164D-02 0.143D-02-0.394D-02-0.102D-01
 Coeff:     -0.161D-02 0.167D-01 0.727D-02-0.158D-01-0.667D-01 0.208D-02
 Coeff:      0.135D+00-0.915D-02-0.177D+00-0.198D+00 0.148D+00 0.117D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=1.47D-06 DE=-4.91D-11 OVMax= 6.72D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.65D-09    CP:  1.00D+00  1.11D+00  1.31D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.34D+00  1.66D+00  1.25D+00
 E= -2747.58478289915     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 8.24D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58478289916     IErMin=19 ErrMin= 8.24D-09
 ErrMax= 8.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-13 BMatP= 7.62D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.924D-06-0.234D-04 0.675D-04 0.105D-03 0.453D-03-0.121D-03
 Coeff-Com: -0.178D-02 0.103D-03 0.161D-02 0.242D-02 0.502D-03-0.148D-01
 Coeff-Com: -0.744D-02 0.307D-01 0.154D-01-0.502D-01-0.200D+00 0.113D-01
 Coeff-Com:  0.121D+01
 Coeff:      0.924D-06-0.234D-04 0.675D-04 0.105D-03 0.453D-03-0.121D-03
 Coeff:     -0.178D-02 0.103D-03 0.161D-02 0.242D-02 0.502D-03-0.148D-01
 Coeff:     -0.744D-02 0.307D-01 0.154D-01-0.502D-01-0.200D+00 0.113D-01
 Coeff:      0.121D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.03D-08 MaxDP=1.65D-06 DE= 2.73D-12 OVMax= 3.17D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.83D-09    CP:  1.00D+00  1.11D+00  1.31D+00  1.47D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.56D+00
                    CP:  1.64D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
                    CP:  1.34D+00  1.61D+00  1.23D+00  1.40D+00
 E= -2747.58478289915     Delta-E=       -0.000000000002 Rises=F Damp=F
 DIIS: error= 4.96D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -2747.58478289916     IErMin=20 ErrMin= 4.96D-09
 ErrMax= 4.96D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-14 BMatP= 1.54D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.289D-06 0.495D-04-0.335D-03-0.285D-03 0.873D-03 0.214D-02
 Coeff-Com:  0.948D-04-0.349D-02-0.130D-02 0.370D-02 0.140D-01-0.233D-02
 Coeff-Com: -0.298D-01 0.649D-02 0.399D-01 0.341D-01-0.591D-01-0.249D+00
 Coeff-Com:  0.173D+00 0.107D+01
 Coeff:     -0.289D-06 0.495D-04-0.335D-03-0.285D-03 0.873D-03 0.214D-02
 Coeff:      0.948D-04-0.349D-02-0.130D-02 0.370D-02 0.140D-01-0.233D-02
 Coeff:     -0.298D-01 0.649D-02 0.399D-01 0.341D-01-0.591D-01-0.249D+00
 Coeff:      0.173D+00 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.21D-09 MaxDP=6.61D-07 DE=-1.82D-12 OVMax= 1.92D-07

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58478290     A.U. after   20 cycles
            NFock= 20  Conv=0.52D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739150040867D+03 PE=-9.649903189555D+03 EE= 2.591768632337D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 07:47:55 2021, MaxMem=  4294967296 cpu:      2817.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16767014D+03


 **** Warning!!: The largest beta MO coefficient is  0.17332168D+03

 Leave Link  801 at Tue Jul 27 07:47:55 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 07:47:56 2021, MaxMem=  4294967296 cpu:         7.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 07:47:56 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     271
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 07:52:17 2021, MaxMem=  4294967296 cpu:      4166.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.54D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.20D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 5.98D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.94D-03 4.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-05 7.33D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 3.92D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-09 3.61D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.58D-11 2.21D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-13 1.88D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.03D-15 4.00D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 3.80D-15 3.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 08:09:34 2021, MaxMem=  4294967296 cpu:     16582.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     271
 Leave Link  701 at Tue Jul 27 08:09:43 2021, MaxMem=  4294967296 cpu:       136.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 08:09:43 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 08:13:11 2021, MaxMem=  4294967296 cpu:      3326.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.79625475D-01 5.94306029D+00-2.29409678D+00
 Polarizability= 1.82191056D+02-7.56534538D-01 1.42825178D+02
                -5.81815120D-01-3.65914084D+00 1.43091458D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000011610   -0.000030108   -0.000022779
      2        6          -0.000000619    0.000024711    0.000009155
      3        1          -0.000009347   -0.000017503   -0.000000268
      4        1          -0.000003156    0.000014963   -0.000035976
      5        1          -0.000030776   -0.000004834   -0.000005741
      6        6           0.000039247   -0.000013684    0.000095764
      7        8           0.000009891    0.000035811    0.000016137
      8        8           0.000027069   -0.000009912    0.000003212
      9        1           0.000058272    0.000000870    0.000096771
     10        7          -0.000018929    0.000002074   -0.000009880
     11        1           0.000012383    0.000049367   -0.000012642
     12        1          -0.000020535   -0.000030685   -0.000017691
     13        1           0.000003701   -0.000011652   -0.000005496
     14        1          -0.000034288   -0.000038280   -0.000011349
     15        1          -0.000001914    0.000022962   -0.000030982
     16        6           0.000018785    0.000002574   -0.000027609
     17        7           0.000013012    0.000003171   -0.000059980
     18        1           0.000012608   -0.000013899    0.000015206
     19        8          -0.000034613   -0.000013801   -0.000005906
     20        6           0.000053276    0.000010432   -0.000038617
     21        1           0.000025202   -0.000035924   -0.000032088
     22        1          -0.000031091    0.000002827    0.000013529
     23        6          -0.000021206   -0.000011187    0.000078140
     24        8          -0.000015062    0.000014111    0.000018769
     25        1          -0.000003051    0.000004086   -0.000026332
     26        1          -0.000040002    0.000025286    0.000019626
     27       29           0.000007101    0.000019553   -0.000020594
     28       17          -0.000004347   -0.000001329   -0.000002381
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000096771 RMS     0.000028409
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 08:13:11 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000102184 RMS     0.000029218
 Search for a local minimum.
 Step number  34 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29218D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.77D-06 DEPred=-1.92D-05 R= 1.44D-01
 Trust test= 1.44D-01 RLast= 1.09D-01 DXMaxT set to 3.75D-01
 ITU=  0  0 -1  0  0  0 -1  0 -1  1  1  1  1  1  0 -1  1  1  0  0
 ITU=  0  0  1  0  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---    0.00059   0.00071   0.00148   0.00217   0.00257
     Eigenvalues ---    0.00281   0.00319   0.00320   0.00548   0.00936
     Eigenvalues ---    0.01035   0.01097   0.01227   0.01341   0.01633
     Eigenvalues ---    0.01927   0.02375   0.02506   0.02847   0.03036
     Eigenvalues ---    0.03144   0.03847   0.03911   0.04308   0.04450
     Eigenvalues ---    0.04617   0.04761   0.04800   0.04827   0.04903
     Eigenvalues ---    0.05009   0.05259   0.05414   0.06131   0.06296
     Eigenvalues ---    0.07529   0.09481   0.11894   0.12190   0.12326
     Eigenvalues ---    0.12715   0.13361   0.13439   0.14612   0.14777
     Eigenvalues ---    0.16674   0.16885   0.16948   0.17246   0.17282
     Eigenvalues ---    0.19089   0.19347   0.21705   0.24049   0.24426
     Eigenvalues ---    0.28471   0.29124   0.31252   0.32606   0.32907
     Eigenvalues ---    0.35811   0.36077   0.36120   0.36295   0.36343
     Eigenvalues ---    0.36479   0.37020   0.37072   0.38290   0.44542
     Eigenvalues ---    0.47192   0.47937   0.48715   0.51638   0.55808
     Eigenvalues ---    0.55922   0.67812   0.83365
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32
 RFO step:  Lambda=-8.48131823D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC=  7.16D-04 SmlDif=  1.00D-05
 RMS Error=  0.2271123219D-03 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.99380   -0.09326    0.09946
 Iteration  1 RMS(Cart)=  0.01428343 RMS(Int)=  0.00013743
 Iteration  2 RMS(Cart)=  0.00013592 RMS(Int)=  0.00007439
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00007439
 ITry= 1 IFail=0 DXMaxC= 6.01D-02 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87783  -0.00005  -0.00039  -0.00022  -0.00061   2.87722
    R2        2.04890   0.00001   0.00000   0.00002   0.00002   2.04892
    R3        2.05200   0.00003   0.00024  -0.00007   0.00017   2.05216
    R4        2.05218  -0.00003   0.00006  -0.00007  -0.00001   2.05217
    R5        2.86612   0.00001   0.00009  -0.00004  -0.00008   2.86604
    R6        2.78015   0.00006   0.00016  -0.00008  -0.00005   2.78010
    R7        2.05712   0.00001   0.00009  -0.00002   0.00008   2.05719
    R8        2.30516  -0.00006  -0.00006   0.00002  -0.00014   2.30503
    R9        2.45956  -0.00003  -0.00003  -0.00003  -0.00007   2.45950
   R10        5.20975  -0.00001   0.00025   0.00068   0.00119   5.21095
   R11        5.43984  -0.00001  -0.00018  -0.00085  -0.00129   5.43855
   R12        3.81898  -0.00001   0.00153   0.00120   0.00283   3.82181
   R13        1.81384  -0.00002   0.00011  -0.00012  -0.00001   1.81383
   R14        1.91254  -0.00001  -0.00006   0.00005  -0.00001   1.91254
   R15        1.90831   0.00000  -0.00010   0.00016   0.00011   1.90842
   R16        3.85423   0.00003  -0.00143   0.00037  -0.00101   3.85322
   R17        4.88082   0.00000  -0.00339   0.00058  -0.00286   4.87796
   R18        2.04959   0.00002   0.00004   0.00004   0.00008   2.04968
   R19        1.90816  -0.00002  -0.00001  -0.00008  -0.00010   1.90806
   R20        2.05129   0.00001  -0.00003   0.00015   0.00012   2.05142
   R21        2.88835   0.00001   0.00010   0.00003   0.00013   2.88848
   R22        2.04852   0.00004   0.00003   0.00006   0.00008   2.04861
   R23        2.77893   0.00007   0.00012   0.00001   0.00014   2.77907
   R24        1.91114   0.00003   0.00011  -0.00022  -0.00011   1.91102
   R25        2.30534  -0.00005   0.00008  -0.00003   0.00007   2.30541
   R26        3.79630  -0.00005  -0.00303  -0.00009  -0.00301   3.79330
   R27        2.86089  -0.00009  -0.00016  -0.00014  -0.00026   2.86063
   R28        2.05355   0.00000   0.00002   0.00000   0.00002   2.05357
   R29        4.73069   0.00001   0.00164   0.00234   0.00396   4.73465
   R30        2.46002  -0.00007  -0.00010   0.00001  -0.00009   2.45993
   R31        1.81477  -0.00004   0.00001  -0.00002  -0.00001   1.81476
   R32        4.61659   0.00001   0.00094  -0.00107  -0.00013   4.61645
    A1        1.90076   0.00001   0.00017   0.00020   0.00038   1.90114
    A2        1.95296  -0.00007  -0.00177   0.00071  -0.00106   1.95190
    A3        1.94558   0.00003   0.00136  -0.00053   0.00083   1.94641
    A4        1.86326   0.00002  -0.00053   0.00023  -0.00029   1.86297
    A5        1.89825  -0.00001   0.00002  -0.00043  -0.00040   1.89784
    A6        1.90052   0.00002   0.00068  -0.00018   0.00050   1.90102
    A7        1.99744   0.00000   0.00125   0.00038   0.00165   1.99909
    A8        1.97666   0.00004   0.00186  -0.00030   0.00153   1.97819
    A9        1.91354  -0.00004  -0.00078   0.00060  -0.00020   1.91335
   A10        1.86778  -0.00002  -0.00026  -0.00057  -0.00080   1.86698
   A11        1.82769   0.00000  -0.00149  -0.00009  -0.00158   1.82610
   A12        1.87092   0.00001  -0.00101  -0.00003  -0.00101   1.86991
   A13        2.11408   0.00001  -0.00102   0.00002  -0.00076   2.11332
   A14        2.09733   0.00001  -0.00025   0.00090   0.00067   2.09800
   A15        1.38380   0.00002  -0.00172  -0.00031  -0.00196   1.38184
   A16        2.07113  -0.00001   0.00116  -0.00090   0.00004   2.07117
   A17        2.79256  -0.00002   0.00259  -0.00021   0.00245   2.79501
   A18        2.76662   0.00001  -0.00139  -0.00006  -0.00117   2.76545
   A19        1.98549   0.00000  -0.00091   0.00058  -0.00033   1.98516
   A20        1.92088   0.00000   0.00076  -0.00028   0.00043   1.92131
   A21        1.91342   0.00003  -0.00057   0.00051   0.00004   1.91346
   A22        1.91442  -0.00002  -0.00175  -0.00029  -0.00181   1.91261
   A23        1.85622  -0.00002   0.00024   0.00009   0.00026   1.85648
   A24        1.91698   0.00002   0.00279  -0.00009   0.00259   1.91957
   A25        1.90213  -0.00001   0.00000   0.00011   0.00011   1.90224
   A26        1.90228  -0.00001   0.00005  -0.00004   0.00001   1.90229
   A27        1.88274   0.00002   0.00001   0.00007   0.00007   1.88282
   A28        1.93539   0.00004   0.00009   0.00004   0.00014   1.93552
   A29        1.89692   0.00000  -0.00017   0.00000  -0.00017   1.89675
   A30        1.94325  -0.00005   0.00002  -0.00018  -0.00016   1.94309
   A31        1.91976   0.00001   0.00003   0.00009   0.00015   1.91991
   A32        1.85631   0.00001   0.00005  -0.00030  -0.00024   1.85608
   A33        1.92946   0.00000   0.00046  -0.00004   0.00037   1.92983
   A34        2.01642   0.00002   0.00062   0.00013   0.00067   2.01709
   A35        1.93626   0.00010   0.00010   0.00028   0.00038   1.93664
   A36        1.91858  -0.00005  -0.00043   0.00021  -0.00023   1.91834
   A37        1.90981  -0.00004  -0.00005   0.00019   0.00015   1.90996
   A38        1.87196  -0.00004   0.00000   0.00029   0.00031   1.87227
   A39        1.92905  -0.00001   0.00025  -0.00047  -0.00024   1.92881
   A40        1.89754   0.00003   0.00012  -0.00051  -0.00039   1.89714
   A41        0.92380   0.00002  -0.00020  -0.00111  -0.00133   0.92247
   A42        2.12126   0.00005  -0.00007   0.00031   0.00026   2.12153
   A43        2.07238  -0.00001  -0.00005  -0.00015  -0.00021   2.07217
   A44        2.08908  -0.00004   0.00012  -0.00016  -0.00005   2.08903
   A45        1.98722  -0.00007  -0.00010   0.00014   0.00003   1.98725
   A46        1.00912   0.00001  -0.00002  -0.00043  -0.00055   1.00857
   A47        1.30024   0.00001   0.00069   0.00012   0.00077   1.30102
   A48        2.00635   0.00000   0.00046  -0.00059  -0.00035   2.00600
   A49        2.75170   0.00001  -0.00088   0.00046  -0.00021   2.75149
   A50        1.65145   0.00002   0.00173   0.00133   0.00306   1.65452
   A51        1.40596  -0.00001   0.00045  -0.00051  -0.00018   1.40578
   A52        1.71439   0.00000   0.00086   0.00008   0.00086   1.71526
   A53        3.03327   0.00001   0.00578   0.00528   0.01100   3.04427
   A54        1.73413   0.00002   0.00281   0.00235   0.00512   1.73926
   A55        2.81063   0.00002   0.00702   0.00101   0.00811   2.81874
   A56        1.79926   0.00000  -0.00386  -0.00166  -0.00545   1.79381
   A57        1.70140  -0.00002  -0.00463  -0.00106  -0.00574   1.69566
   A58        1.47253   0.00000  -0.00337  -0.00122  -0.00461   1.46792
   A59        1.44571  -0.00003  -0.00568  -0.00089  -0.00661   1.43910
   A60        1.51465  -0.00001   0.00115   0.00113   0.00230   1.51694
   A61        1.75758   0.00000  -0.00264  -0.00018  -0.00288   1.75470
   A62        1.31427  -0.00001   0.00229   0.00283   0.00514   1.31940
   A63        2.89056   0.00001   0.00034   0.00046   0.00081   2.89137
   A64        3.30659   0.00001   0.00115  -0.00048   0.00042   3.30702
   A65        3.55845  -0.00001   0.00154   0.00271   0.00422   3.56267
   A66        3.04893   0.00002   0.00835   0.00096   0.00947   3.05840
    D1       -3.10208  -0.00002   0.00036  -0.00038  -0.00001  -3.10209
    D2       -0.95464   0.00000   0.00263  -0.00110   0.00150  -0.95314
    D3        1.13397   0.00001   0.00201  -0.00092   0.00109   1.13506
    D4        1.12543  -0.00001   0.00194  -0.00122   0.00074   1.12617
    D5       -3.01032   0.00001   0.00421  -0.00194   0.00225  -3.00807
    D6       -0.92170   0.00002   0.00359  -0.00176   0.00184  -0.91987
    D7       -1.00762   0.00000   0.00135  -0.00111   0.00026  -1.00736
    D8        1.13982   0.00001   0.00362  -0.00183   0.00176   1.14158
    D9       -3.05475   0.00003   0.00300  -0.00165   0.00135  -3.05340
   D10        2.48549   0.00009   0.01439   0.00273   0.01712   2.50261
   D11       -0.69538   0.00004   0.01212   0.00346   0.01571  -0.67967
   D12        2.53311   0.00006   0.00833   0.00179   0.01003   2.54315
   D13        0.28035   0.00004   0.01123   0.00330   0.01456   0.29491
   D14       -2.90053   0.00000   0.00895   0.00403   0.01316  -2.88737
   D15        0.32797   0.00001   0.00516   0.00236   0.00748   0.33544
   D16       -1.70202   0.00003   0.01312   0.00362   0.01674  -1.68529
   D17        1.40029  -0.00001   0.01085   0.00435   0.01533   1.41562
   D18       -1.65440   0.00001   0.00705   0.00268   0.00965  -1.64475
   D19       -0.57817  -0.00002  -0.00748  -0.00379  -0.01124  -0.58941
   D20        1.45770  -0.00002  -0.00708  -0.00355  -0.01065   1.44704
   D21       -2.68914  -0.00004  -0.01028  -0.00331  -0.01356  -2.70271
   D22        1.63930   0.00000  -0.00469  -0.00395  -0.00863   1.63068
   D23       -2.60802   0.00000  -0.00429  -0.00371  -0.00804  -2.61606
   D24       -0.47168  -0.00002  -0.00749  -0.00347  -0.01095  -0.48263
   D25       -2.69101   0.00000  -0.00694  -0.00433  -0.01125  -2.70226
   D26       -0.65515   0.00000  -0.00655  -0.00409  -0.01066  -0.66581
   D27        1.48119  -0.00002  -0.00975  -0.00385  -0.01357   1.46762
   D28        0.03100  -0.00003  -0.00031   0.00288   0.00267   0.03367
   D29       -3.07188   0.00001   0.00199   0.00212   0.00404  -3.06785
   D30        0.04787   0.00007   0.00892  -0.00282   0.00604   0.05391
   D31       -3.13205   0.00002   0.00662  -0.00209   0.00465  -3.12739
   D32        2.93744   0.00003   0.01905   0.00227   0.02126   2.95870
   D33       -0.26563  -0.00002  -0.00427  -0.00197  -0.00621  -0.27183
   D34       -0.00903  -0.00002  -0.00447  -0.00275  -0.00720  -0.01624
   D35       -3.05796  -0.00004  -0.01282  -0.00371  -0.01668  -3.07464
   D36        0.33077  -0.00005  -0.02285  -0.01533  -0.03824   0.29253
   D37        1.40886  -0.00005  -0.01082  -0.00406  -0.01491   1.39395
   D38        3.09719   0.00001  -0.01309  -0.00653  -0.01951   3.07768
   D39       -2.92941   0.00001  -0.01329  -0.00730  -0.02051  -2.94991
   D40        0.30485  -0.00001  -0.02164  -0.00827  -0.02998   0.27487
   D41       -2.58960  -0.00002  -0.03167  -0.01989  -0.05154  -2.64115
   D42       -1.51151  -0.00002  -0.01964  -0.00862  -0.02822  -1.53973
   D43       -0.13565  -0.00003  -0.01206  -0.00401  -0.01605  -0.15169
   D44       -3.01619  -0.00004  -0.01063  -0.00132  -0.01194  -3.02813
   D45        0.28632   0.00001   0.00429   0.00209   0.00641   0.29273
   D46        0.41788   0.00000   0.00293   0.00240   0.00529   0.42317
   D47        1.55516  -0.00001  -0.00688  -0.00294  -0.00965   1.54552
   D48       -2.63430  -0.00001  -0.00185  -0.00266  -0.00445  -2.63875
   D49       -1.29783  -0.00003  -0.00065  -0.00010  -0.00077  -1.29860
   D50       -1.82702   0.00001   0.00271   0.00269   0.00539  -1.82163
   D51       -1.69546   0.00000   0.00135   0.00299   0.00428  -1.69118
   D52       -0.55817  -0.00001  -0.00846  -0.00234  -0.01066  -0.56884
   D53        1.53554  -0.00001  -0.00342  -0.00207  -0.00547   1.53008
   D54        2.87201  -0.00003  -0.00223   0.00049  -0.00178   2.87023
   D55        1.11864   0.00002  -0.00092   0.00043  -0.00050   1.11814
   D56       -3.09702   0.00000  -0.00113   0.00109  -0.00003  -3.09705
   D57       -1.01433  -0.00001  -0.00126   0.00071  -0.00056  -1.01489
   D58       -0.97529   0.00000  -0.00101   0.00029  -0.00073  -0.97603
   D59        1.09223  -0.00002  -0.00122   0.00096  -0.00026   1.09197
   D60       -3.10826  -0.00003  -0.00136   0.00057  -0.00079  -3.10905
   D61       -3.08974   0.00000  -0.00087   0.00038  -0.00050  -3.09024
   D62       -1.02222  -0.00001  -0.00108   0.00105  -0.00003  -1.02224
   D63        1.06048  -0.00003  -0.00122   0.00066  -0.00056   1.05992
   D64       -0.49463   0.00000   0.00166   0.00558   0.00725  -0.48739
   D65       -2.59014   0.00002   0.00213   0.00499   0.00712  -2.58303
   D66        1.62710   0.00001   0.00184   0.00569   0.00753   1.63463
   D67       -2.53948  -0.00002   0.00130   0.00592   0.00722  -2.53225
   D68        1.64820   0.00001   0.00177   0.00532   0.00709   1.65529
   D69       -0.41775  -0.00001   0.00148   0.00603   0.00751  -0.41024
   D70        2.11930   0.00000  -0.00017  -0.00127  -0.00142   2.11788
   D71       -2.08030   0.00002   0.00015  -0.00136  -0.00118  -2.08147
   D72       -0.07989  -0.00001  -0.00195   0.00166  -0.00032  -0.08021
   D73        3.09469  -0.00002  -0.00186   0.00123  -0.00065   3.09404
   D74        2.73089   0.00001  -0.00120  -0.00335  -0.00449   2.72640
   D75        1.63072   0.00001   0.00586   0.00081   0.00647   1.63719
   D76       -0.50397   0.00001   0.00240   0.00106   0.00349  -0.50047
   D77       -1.80215   0.00003  -0.00046  -0.00209  -0.00256  -1.80471
   D78       -1.80513  -0.00009   0.00062  -0.00398  -0.00335  -1.80848
   D79        1.30317  -0.00008   0.00054  -0.00356  -0.00302   1.30015
   D80        0.30162  -0.00002   0.00050  -0.00334  -0.00283   0.29879
   D81       -2.87327  -0.00001   0.00041  -0.00292  -0.00250  -2.87577
   D82        2.38787  -0.00003   0.00086  -0.00402  -0.00315   2.38472
   D83       -0.78701  -0.00002   0.00077  -0.00360  -0.00282  -0.78984
   D84       -2.07087  -0.00002   0.00724   0.00759   0.01480  -2.05608
   D85        2.53279  -0.00002  -0.00923  -0.01501  -0.02423   2.50856
   D86       -1.56102  -0.00004  -0.00863  -0.00378  -0.01251  -1.57353
   D87       -1.74226  -0.00004  -0.01041  -0.00449  -0.01494  -1.75720
   D88        1.29473  -0.00002  -0.00188  -0.00285  -0.00468   1.29005
   D89        3.07406  -0.00002  -0.00517  -0.00367  -0.00887   3.06519
   D90       -3.09491   0.00000   0.00116  -0.00070   0.00045  -3.09446
   D91        0.07904  -0.00001   0.00124  -0.00112   0.00013   0.07917
         Item               Value     Threshold  Converged?
 Maximum Force            0.000102     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.060138     0.001800     NO 
 RMS     Displacement     0.014321     0.001200     NO 
 Predicted change in Energy=-4.205043D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 08:13:11 2021, MaxMem=  4294967296 cpu:         3.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.969065    4.916089    1.218451
      2          6           0       -9.219392    4.398627   -0.001553
      3          1           0      -10.725489    4.191994    1.499682
      4          1           0      -10.489003    5.846103    1.008582
      5          1           0       -9.301423    5.068365    2.061290
      6          6           0       -8.089363    5.293659   -0.472892
      7          8           0       -7.055338    4.822026   -0.915822
      8          8           0       -8.226979    6.587713   -0.452546
      9          1           0       -9.060803    6.881831   -0.079022
     10          7           0       -8.651657    3.054973    0.189752
     11          1           0       -9.897966    4.342207   -0.850932
     12          1           0       -8.363106    2.933417    1.152171
     13          1           0       -9.361919    2.358533    0.015451
     14          1           0       -4.868775   -0.305993    1.090319
     15          1           0       -6.919868    0.450345    0.141712
     16          6           0       -4.482481    0.557688    0.559959
     17          7           0       -6.574032    0.828689   -0.728203
     18          1           0       -4.710188    1.453124    1.129862
     19          8           0       -5.179351    2.812967   -1.768469
     20          6           0       -5.122114    0.616803   -0.827031
     21          1           0       -3.405520    0.453068    0.493415
     22          1           0       -7.056488    0.333021   -1.465914
     23          6           0       -4.550359    1.779832   -1.609326
     24          8           0       -3.346085    1.699108   -2.096909
     25          1           0       -4.907224   -0.303326   -1.363787
     26          1           0       -2.931086    0.842836   -1.967276
     27         29           0       -7.054973    2.804295   -1.053399
     28         17           0       -8.321572    2.534755   -3.124859
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522559   0.000000
     3  H    1.084243   2.136524   0.000000
     4  H    1.085959   2.174274   1.741603   0.000000
     5  H    1.085961   2.170392   1.763915   1.767319   0.000000
     6  C    2.556655   1.516644   3.471870   2.873714   2.818143
     7  O    3.613001   2.387108   4.438650   4.067200   3.737483
     8  O    2.936226   2.445480   3.974068   2.793140   3.127654
     9  H    2.524385   2.489469   3.535352   2.072528   2.815581
    10  N    2.501507   1.471165   2.703611   3.440454   2.824641
    11  H    2.148660   1.088618   2.496546   2.463497   3.060099
    12  H    2.552349   2.052107   2.699191   3.608849   2.502986
    13  H    2.890835   2.045138   2.724673   3.797337   3.395925
    14  H    7.300651   6.500269   7.395983   8.333182   7.033838
    15  H    5.513605   4.571353   5.506975   6.527204   5.539196
    16  C    7.037889   6.124250   7.284670   8.015417   6.769225
    17  N    5.658847   4.502267   5.788773   6.596807   5.761492
    18  H    6.297282   5.503545   6.619821   7.260005   5.917513
    19  O    6.023800   4.685962   6.583477   6.715975   6.061794
    20  C    6.794173   5.636603   7.042258   7.714826   6.754659
    21  H    7.970217   7.043688   8.280948   8.917733   7.649894
    22  H    6.057510   4.832355   6.094915   6.949773   6.316991
    23  C    6.869848   5.589534   7.322342   7.658687   6.845472
    24  O    8.074927   6.795120   8.579368   8.823996   8.006782
    25  H    7.715729   6.523713   7.890473   8.637121   7.739199
    26  H    8.733464   7.486689   9.164572   9.539943   8.640928
    27  Cu   4.255926   2.886691   4.681519   5.029604   4.458008
    28  Cl   5.220089   3.746350   5.469153   5.722596   5.854522
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219767   0.000000
     8  O    1.301510   2.169105   0.000000
     9  H    1.902924   2.994148   0.959838   0.000000
    10  N    2.401455   2.625453   3.615681   3.858041   0.000000
    11  H    2.078274   2.883569   2.827226   2.783232   2.072023
    12  H    2.878630   3.090905   3.993435   4.194353   1.012071
    13  H    3.236178   3.500911   4.403757   4.534294   1.009892
    14  H    6.646196   5.924714   7.821838   8.402695   5.139777
    15  H    5.020274   4.499813   6.303092   6.782060   3.128177
    16  C    6.042003   5.194430   7.169912   7.833526   4.873964
    17  N    4.722009   4.026611   5.997881   6.576169   3.180489
    18  H    5.360723   4.586290   6.421513   7.061170   4.357168
    19  O    4.037390   2.877959   5.026768   5.871589   3.993758
    20  C    5.550041   4.629161   6.740340   7.437968   4.408650
    21  H    6.804664   5.864718   7.859719   8.581312   5.863794
    22  H    5.163414   4.522583   6.443456   6.987679   3.562979
    23  C    5.114979   4.001351   6.162093   6.979709   4.656535
    24  O    6.169028   4.990605   7.101092   7.974364   5.934331
    25  H    6.499687   5.575329   7.703086   8.398173   5.264260
    26  H    6.975014   5.826574   7.958926   8.809563   6.501635
    27  Cu   2.757514   2.022415   4.006104   4.647480   2.039035
    28  Cl   3.833849   3.422688   4.855581   5.359165   3.371384
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.890139   0.000000
    13  H    2.230006   1.618718   0.000000
    14  H    7.118074   4.765286   5.333233   0.000000
    15  H    5.000100   3.044604   3.101731   2.383041   0.000000
    16  C    6.755788   4.588470   5.229574   1.084642   2.475340
    17  N    4.838224   3.341628   3.265847   2.739056   1.009702
    18  H    6.259663   3.941520   4.868293   1.766694   2.620056
    19  O    5.044380   4.322145   4.569765   4.242292   3.501452
    20  C    6.057059   4.448367   4.660401   2.142887   2.048924
    21  H    7.686646   5.582451   6.271996   1.753164   3.531904
    22  H    4.952350   3.914547   3.407660   3.424727   1.617681
    23  C    5.978112   4.847026   5.111350   3.426389   3.232374
    24  O    7.173951   6.103322   6.409926   4.061704   4.398039
    25  H    6.837506   5.361872   5.369552   2.454409   2.623982
    26  H    7.875864   6.603660   6.898127   3.797807   4.529046
    27  Cu   3.238638   2.567571   2.581306   4.364502   2.643411
    28  Cl   3.304942   4.295770   3.312842   6.144866   4.120682
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.471313   0.000000
    18  H    1.085563   2.704855   0.000000
    19  O    3.315643   2.639062   3.235677   0.000000
    20  C    1.528518   1.470622   2.167613   2.390129   0.000000
    21  H    1.084075   3.416564   1.762764   3.719102   2.171885
    22  H    3.283314   1.011270   3.673936   3.124950   2.056820
    23  C    2.490792   2.403394   2.763229   1.219970   1.513778
    24  O    3.106957   3.612565   3.511884   2.170120   2.436853
    25  H    2.150012   2.112740   3.056506   3.154219   1.086702
    26  H    2.979103   3.847929   3.623523   2.995937   2.480294
    27  Cu   3.777286   2.059145   3.477112   2.007326   2.927850
    28  Cl   5.676733   3.421771   5.684599   3.433765   4.381219
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.145233   0.000000
    23  C    2.737240   2.897328   0.000000
    24  O    2.875052   4.003928   1.301741   0.000000
    25  H    2.505284   2.243814   2.127719   2.642794   0.000000
    26  H    2.536141   4.186911   1.904767   0.960328   2.362839
    27  Cu   4.608624   2.505467   2.762548   4.008267   3.790313
    28  Cl   6.449256   3.033178   4.133859   5.148830   4.776384
                   26         27         28
    26  H    0.000000
    27  Cu   4.657139   0.000000
    28  Cl   5.767142   2.442922   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.94D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.860341    1.431444   -0.627596
      2          6           0        2.749759    0.409382   -0.427140
      3          1           0        3.995655    1.599949   -1.690082
      4          1           0        4.811568    1.074816   -0.243810
      5          1           0        3.621279    2.377962   -0.151923
      6          6           0        2.416529    0.117621    1.023392
      7          8           0        1.267574   -0.090699    1.376005
      8          8           0        3.365654    0.040700    1.910620
      9          1           0        4.238891    0.229382    1.559702
     10          7           0        1.490157    0.779518   -1.091014
     11          1           0        3.058209   -0.550860   -0.836877
     12          1           0        1.373129    1.784724   -1.078652
     13          1           0        1.526894    0.509204   -2.063363
     14          1           0       -3.322738    2.575771   -1.254815
     15          1           0       -1.492071    1.208760   -1.932180
     16          6           0       -3.139818    2.084053   -0.305497
     17          7           0       -1.657587    0.402927   -1.346744
     18          1           0       -2.284725    2.549699    0.174541
     19          8           0       -1.578232   -0.454100    1.148021
     20          6           0       -2.882193    0.598419   -0.556269
     21          1           0       -4.012666    2.232831    0.319980
     22          1           0       -1.759736   -0.386152   -1.970913
     23          6           0       -2.686184   -0.120477    0.761416
     24          8           0       -3.713520   -0.360830    1.523872
     25          1           0       -3.737948    0.164105   -1.066149
     26          1           0       -4.553976   -0.107102    1.134659
     27         29           0       -0.073900   -0.115885   -0.137262
     28         17           0        0.306526   -2.375456   -0.984306
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8306756      0.3123725      0.3017738
 Leave Link  202 at Tue Jul 27 08:13:11 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.3824229167 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2188
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     136
 GePol: Fraction of low-weight points (<1% of avg)   =       6.22%
 GePol: Cavity surface area                          =    296.961 Ang**2
 GePol: Cavity volume                                =    306.092 Ang**3
 Leave Link  301 at Tue Jul 27 08:13:11 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.10D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   382   382   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 08:13:11 2021, MaxMem=  4294967296 cpu:         6.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 08:13:11 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999949    0.010050    0.000409    0.000006 Ang=   1.15 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04826152969    
 Leave Link  401 at Tue Jul 27 08:13:14 2021, MaxMem=  4294967296 cpu:        41.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14362032.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   2157.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.31D-15 for   1753    133.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for    658.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.58D-10 for   1944   1753.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.14D-14 for    658.
 Iteration    2 A*A^-1 deviation from orthogonality  is 6.00D-15 for   1683    161.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    161.
 Iteration    2 A^-1*A deviation from orthogonality  is 6.90D-16 for   2052    794.
 E= -2747.58432091242    
 DIIS: error= 9.01D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58432091242     IErMin= 1 ErrMin= 9.01D-04
 ErrMax= 9.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-03 BMatP= 2.00D-03
 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=5.73D-04 MaxDP=8.66D-02              OVMax= 3.91D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.26D-04    CP:  1.01D+00
 E= -2747.58475163892     Delta-E=       -0.000430726506 Rises=F Damp=F
 DIIS: error= 8.31D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58475163892     IErMin= 2 ErrMin= 8.31D-05
 ErrMax= 8.31D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-05 BMatP= 2.00D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.645D-01 0.106D+01
 Coeff:     -0.645D-01 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.27D-05 MaxDP=7.41D-03 DE=-4.31D-04 OVMax= 1.27D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.67D-05    CP:  1.00D+00  1.04D+00
 E= -2747.58476852293     Delta-E=       -0.000016884006 Rises=F Damp=F
 DIIS: error= 3.94D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58476852293     IErMin= 3 ErrMin= 3.94D-05
 ErrMax= 3.94D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.91D-06 BMatP= 3.36D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.303D-01 0.334D+00 0.696D+00
 Coeff:     -0.303D-01 0.334D+00 0.696D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.70D-05 MaxDP=4.12D-03 DE=-1.69D-05 OVMax= 5.14D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.67D-05    CP:  1.01D+00  1.06D+00  8.89D-01
 E= -2747.58477042511     Delta-E=       -0.000001902180 Rises=F Damp=F
 DIIS: error= 2.42D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58477042511     IErMin= 4 ErrMin= 2.42D-05
 ErrMax= 2.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-06 BMatP= 9.91D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-03-0.974D-01 0.358D+00 0.739D+00
 Coeff:      0.604D-03-0.974D-01 0.358D+00 0.739D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.20D-05 MaxDP=1.39D-03 DE=-1.90D-06 OVMax= 2.84D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  6.92D-06    CP:  1.00D+00  1.06D+00  1.00D+00  9.35D-01
 E= -2747.58477137224     Delta-E=       -0.000000947135 Rises=F Damp=F
 DIIS: error= 1.43D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58477137224     IErMin= 5 ErrMin= 1.43D-05
 ErrMax= 1.43D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-07 BMatP= 3.44D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.129D-02-0.484D-01 0.107D+00 0.271D+00 0.669D+00
 Coeff:      0.129D-02-0.484D-01 0.107D+00 0.271D+00 0.669D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.99D-06 MaxDP=6.42D-04 DE=-9.47D-07 OVMax= 1.77D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.48D-06    CP:  1.00D+00  1.05D+00  1.03D+00  9.81D-01  1.08D+00
 E= -2747.58477154205     Delta-E=       -0.000000169810 Rises=F Damp=F
 DIIS: error= 1.35D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58477154205     IErMin= 6 ErrMin= 1.35D-05
 ErrMax= 1.35D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-07 BMatP= 2.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.141D-03 0.188D-01-0.885D-01-0.169D+00 0.178D+00 0.106D+01
 Coeff:      0.141D-03 0.188D-01-0.885D-01-0.169D+00 0.178D+00 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.57D-06 MaxDP=5.40D-04 DE=-1.70D-07 OVMax= 3.07D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.71D-06    CP:  1.00D+00  1.05D+00  1.04D+00  1.03D+00  1.58D+00
                    CP:  1.85D+00
 E= -2747.58477177452     Delta-E=       -0.000000232469 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58477177452     IErMin= 7 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.15D-08 BMatP= 1.18D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.560D-03 0.232D-01-0.532D-01-0.130D+00-0.266D+00 0.566D-01
 Coeff-Com:  0.137D+01
 Coeff:     -0.560D-03 0.232D-01-0.532D-01-0.130D+00-0.266D+00 0.566D-01
 Coeff:      0.137D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.55D-06 MaxDP=7.35D-04 DE=-2.32D-07 OVMax= 4.23D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.10D-06    CP:  1.00D+00  1.05D+00  1.04D+00  1.12D+00  2.25D+00
                    CP:  3.00D+00  1.90D+00
 E= -2747.58477204292     Delta-E=       -0.000000268396 Rises=F Damp=F
 DIIS: error= 1.01D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58477204292     IErMin= 8 ErrMin= 1.01D-05
 ErrMax= 1.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-08 BMatP= 8.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.170D-03-0.217D-01 0.103D+00 0.197D+00-0.193D+00-0.130D+01
 Coeff-Com:  0.283D-01 0.218D+01
 Coeff:     -0.170D-03-0.217D-01 0.103D+00 0.197D+00-0.193D+00-0.130D+01
 Coeff:      0.283D-01 0.218D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.59D-05 MaxDP=1.59D-03 DE=-2.68D-07 OVMax= 8.99D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.05D-05    CP:  1.00D+00  1.05D+00  1.04D+00  1.23D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58477247033     Delta-E=       -0.000000427409 Rises=F Damp=F
 DIIS: error= 6.52D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58477247033     IErMin= 9 ErrMin= 6.52D-06
 ErrMax= 6.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-08 BMatP= 6.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.416D-03-0.397D-01 0.130D+00 0.277D+00 0.109D+00-0.106D+01
 Coeff-Com: -0.127D+01 0.164D+01 0.121D+01
 Coeff:      0.416D-03-0.397D-01 0.130D+00 0.277D+00 0.109D+00-0.106D+01
 Coeff:     -0.127D+01 0.164D+01 0.121D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.79D-05 MaxDP=1.77D-03 DE=-4.27D-07 OVMax= 1.01D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  8.52D-06    CP:  1.00D+00  1.05D+00  1.06D+00  1.38D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.42D+00
 E= -2747.58477272023     Delta-E=       -0.000000249901 Rises=F Damp=F
 DIIS: error= 1.82D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58477272023     IErMin=10 ErrMin= 1.82D-06
 ErrMax= 1.82D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-08 BMatP= 3.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.317D-03-0.159D-01 0.390D-01 0.921D-01 0.145D+00-0.159D+00
 Coeff-Com: -0.782D+00 0.190D+00 0.722D+00 0.767D+00
 Coeff:      0.317D-03-0.159D-01 0.390D-01 0.921D-01 0.145D+00-0.159D+00
 Coeff:     -0.782D+00 0.190D+00 0.722D+00 0.767D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.29D-06 MaxDP=6.86D-04 DE=-2.50D-07 OVMax= 3.95D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.30D+00
 E= -2747.58477275150     Delta-E=       -0.000000031273 Rises=F Damp=F
 DIIS: error= 1.02D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58477275150     IErMin=11 ErrMin= 1.02D-06
 ErrMax= 1.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 1.04D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.218D-04 0.240D-02-0.120D-01-0.227D-01 0.249D-01 0.147D+00
 Coeff-Com:  0.224D-02-0.256D+00-0.589D-02 0.252D+00 0.868D+00
 Coeff:      0.218D-04 0.240D-02-0.120D-01-0.227D-01 0.249D-01 0.147D+00
 Coeff:      0.224D-02-0.256D+00-0.589D-02 0.252D+00 0.868D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.50D-06 MaxDP=1.47D-04 DE=-3.13D-08 OVMax= 8.39D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.20D-06    CP:  1.00D+00  1.05D+00  1.06D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.07D+00
 E= -2747.58477275379     Delta-E=       -0.000000002286 Rises=F Damp=F
 DIIS: error= 8.05D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58477275379     IErMin=12 ErrMin= 8.05D-07
 ErrMax= 8.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.254D-04 0.256D-02-0.843D-02-0.179D-01-0.633D-02 0.668D-01
 Coeff-Com:  0.848D-01-0.111D+00-0.760D-01 0.887D-03 0.321D+00 0.744D+00
 Coeff:     -0.254D-04 0.256D-02-0.843D-02-0.179D-01-0.633D-02 0.668D-01
 Coeff:      0.848D-01-0.111D+00-0.760D-01 0.887D-03 0.321D+00 0.744D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.23D-07 MaxDP=3.55D-05 DE=-2.29D-09 OVMax= 1.38D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.61D-07    CP:  1.00D+00  1.05D+00  1.06D+00  1.44D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.13D+00  1.21D+00
 E= -2747.58477275427     Delta-E=       -0.000000000487 Rises=F Damp=F
 DIIS: error= 7.37D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58477275427     IErMin=13 ErrMin= 7.37D-07
 ErrMax= 7.37D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-10 BMatP= 4.27D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.940D-05-0.123D-02 0.598D-02 0.116D-01-0.112D-01-0.736D-01
 Coeff-Com: -0.361D-02 0.125D+00 0.913D-02-0.122D+00-0.410D+00-0.748D-01
 Coeff-Com:  0.154D+01
 Coeff:     -0.940D-05-0.123D-02 0.598D-02 0.116D-01-0.112D-01-0.736D-01
 Coeff:     -0.361D-02 0.125D+00 0.913D-02-0.122D+00-0.410D+00-0.748D-01
 Coeff:      0.154D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.95D-07 MaxDP=4.46D-05 DE=-4.87D-10 OVMax= 2.55D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.05D-07    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.40D+00
                    CP:  1.19D+00  1.38D+00  2.43D+00
 E= -2747.58477275512     Delta-E=       -0.000000000847 Rises=F Damp=F
 DIIS: error= 5.92D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58477275512     IErMin=14 ErrMin= 5.92D-07
 ErrMax= 5.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-10 BMatP= 2.74D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.260D-04-0.352D-02 0.122D-01 0.258D-01 0.273D-02-0.108D+00
 Coeff-Com: -0.102D+00 0.186D+00 0.851D-01-0.452D-01-0.558D+00-0.903D+00
 Coeff-Com:  0.643D+00 0.176D+01
 Coeff:      0.260D-04-0.352D-02 0.122D-01 0.258D-01 0.273D-02-0.108D+00
 Coeff:     -0.102D+00 0.186D+00 0.851D-01-0.452D-01-0.558D+00-0.903D+00
 Coeff:      0.643D+00 0.176D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.20D-07 MaxDP=8.09D-05 DE=-8.47D-10 OVMax= 4.86D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.90D-07    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.41D+00
                    CP:  1.30D+00  1.64D+00  3.00D+00  3.00D+00
 E= -2747.58477275621     Delta-E=       -0.000000001087 Rises=F Damp=F
 DIIS: error= 3.07D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58477275621     IErMin=15 ErrMin= 3.07D-07
 ErrMax= 3.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-11 BMatP= 1.87D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.197D-04-0.115D-02 0.292D-02 0.694D-02 0.836D-02-0.121D-01
 Coeff-Com: -0.536D-01 0.262D-01 0.351D-01 0.548D-01-0.571D-01-0.450D+00
 Coeff-Com: -0.627D+00 0.102D+01 0.105D+01
 Coeff:      0.197D-04-0.115D-02 0.292D-02 0.694D-02 0.836D-02-0.121D-01
 Coeff:     -0.536D-01 0.262D-01 0.351D-01 0.548D-01-0.571D-01-0.450D+00
 Coeff:     -0.627D+00 0.102D+01 0.105D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.05D-07 MaxDP=5.69D-05 DE=-1.09D-09 OVMax= 3.58D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.09D-07    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.42D+00
                    CP:  1.36D+00  1.82D+00  3.00D+00  3.00D+00  2.03D+00
 E= -2747.58477275657     Delta-E=       -0.000000000362 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58477275657     IErMin=16 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-11 BMatP= 8.28D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.250D-05 0.871D-03-0.337D-02-0.682D-02 0.200D-02 0.341D-01
 Coeff-Com:  0.175D-01-0.564D-01-0.186D-01 0.358D-01 0.178D+00 0.161D+00
 Coeff-Com: -0.454D+00-0.270D+00 0.362D+00 0.102D+01
 Coeff:     -0.250D-05 0.871D-03-0.337D-02-0.682D-02 0.200D-02 0.341D-01
 Coeff:      0.175D-01-0.564D-01-0.186D-01 0.358D-01 0.178D+00 0.161D+00
 Coeff:     -0.454D+00-0.270D+00 0.362D+00 0.102D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.32D-07 MaxDP=2.42D-05 DE=-3.62D-10 OVMax= 1.56D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.00D-08    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.37D+00  1.89D+00  3.00D+00  3.00D+00  2.50D+00
                    CP:  1.44D+00
 E= -2747.58477275662     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 2.80D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58477275662     IErMin=17 ErrMin= 2.80D-08
 ErrMax= 2.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-12 BMatP= 1.62D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.348D-05 0.341D-03-0.110D-02-0.234D-02-0.988D-03 0.805D-02
 Coeff-Com:  0.113D-01-0.139D-01-0.928D-02-0.730D-03 0.411D-01 0.995D-01
 Coeff-Com:  0.105D-01-0.204D+00-0.967D-01 0.184D+00 0.974D+00
 Coeff:     -0.348D-05 0.341D-03-0.110D-02-0.234D-02-0.988D-03 0.805D-02
 Coeff:      0.113D-01-0.139D-01-0.928D-02-0.730D-03 0.411D-01 0.995D-01
 Coeff:      0.105D-01-0.204D+00-0.967D-01 0.184D+00 0.974D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.59D-08 MaxDP=4.50D-06 DE=-4.82D-11 OVMax= 2.72D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.19D-08    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.37D+00  1.91D+00  3.00D+00  3.00D+00  2.57D+00
                    CP:  1.53D+00  1.15D+00
 E= -2747.58477275669     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58477275669     IErMin=18 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-13 BMatP= 2.39D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.268D-06-0.189D-03 0.747D-03 0.151D-02-0.656D-03-0.774D-02
 Coeff-Com: -0.345D-02 0.134D-01 0.315D-02-0.867D-02-0.425D-01-0.303D-01
 Coeff-Com:  0.119D+00 0.501D-01-0.106D+00-0.249D+00 0.922D-01 0.117D+01
 Coeff:      0.268D-06-0.189D-03 0.747D-03 0.151D-02-0.656D-03-0.774D-02
 Coeff:     -0.345D-02 0.134D-01 0.315D-02-0.867D-02-0.425D-01-0.303D-01
 Coeff:      0.119D+00 0.501D-01-0.106D+00-0.249D+00 0.922D-01 0.117D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.96D-08 MaxDP=2.01D-06 DE=-7.55D-11 OVMax= 8.64D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.21D-09    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.37D+00  1.91D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.55D+00  1.22D+00  1.55D+00
 E= -2747.58477275666     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 1.24D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58477275669     IErMin=19 ErrMin= 1.24D-08
 ErrMax= 1.24D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-13 BMatP= 6.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.725D-06-0.921D-04 0.315D-03 0.655D-03 0.146D-03-0.262D-02
 Coeff-Com: -0.266D-02 0.437D-02 0.236D-02-0.110D-02-0.133D-01-0.240D-01
 Coeff-Com:  0.135D-01 0.455D-01 0.593D-02-0.644D-01-0.171D+00 0.137D+00
 Coeff-Com:  0.107D+01
 Coeff:      0.725D-06-0.921D-04 0.315D-03 0.655D-03 0.146D-03-0.262D-02
 Coeff:     -0.266D-02 0.437D-02 0.236D-02-0.110D-02-0.133D-01-0.240D-01
 Coeff:      0.135D-01 0.455D-01 0.593D-02-0.644D-01-0.171D+00 0.137D+00
 Coeff:      0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=1.12D-06 DE= 3.37D-11 OVMax= 4.74D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.70D-09    CP:  1.00D+00  1.05D+00  1.06D+00  1.43D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.43D+00
                    CP:  1.37D+00  1.91D+00  3.00D+00  3.00D+00  2.58D+00
                    CP:  1.55D+00  1.31D+00  1.46D+00  1.15D+00
 E= -2747.58477275671     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.10D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2747.58477275671     IErMin=20 ErrMin= 1.10D-08
 ErrMax= 1.10D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.71D-14 BMatP= 1.91D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.952D-07 0.592D-04-0.231D-03-0.473D-03 0.209D-03 0.241D-02
 Coeff-Com:  0.107D-02-0.419D-02-0.939D-03 0.268D-02 0.134D-01 0.925D-02
 Coeff-Com: -0.369D-01-0.160D-01 0.340D-01 0.767D-01-0.348D-01-0.369D+00
 Coeff-Com:  0.400D-01 0.128D+01
 Coeff:     -0.952D-07 0.592D-04-0.231D-03-0.473D-03 0.209D-03 0.241D-02
 Coeff:      0.107D-02-0.419D-02-0.939D-03 0.268D-02 0.134D-01 0.925D-02
 Coeff:     -0.369D-01-0.160D-01 0.340D-01 0.767D-01-0.348D-01-0.369D+00
 Coeff:      0.400D-01 0.128D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.23D-09 MaxDP=6.15D-07 DE=-4.73D-11 OVMax= 4.72D-07

 Error on total polarization charges =  0.01500
 SCF Done:  E(UBHandHLYP) =  -2747.58477276     A.U. after   20 cycles
            NFock= 20  Conv=0.52D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739150926749D+03 PE=-9.649867231662D+03 EE= 2.591749109240D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 08:16:12 2021, MaxMem=  4294967296 cpu:      2820.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16975950D+03


 **** Warning!!: The largest beta MO coefficient is  0.17488409D+03

 Leave Link  801 at Tue Jul 27 08:16:12 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 08:16:13 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 08:16:13 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 08:20:34 2021, MaxMem=  4294967296 cpu:      4162.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.55D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.20D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 5.92D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.92D-03 4.40D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.27D-05 7.44D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 3.83D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-09 3.65D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.60D-11 2.16D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-13 1.89D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 1.95D-15 3.05D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   627 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 08:37:49 2021, MaxMem=  4294967296 cpu:     16556.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Tue Jul 27 08:37:57 2021, MaxMem=  4294967296 cpu:       136.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 08:37:57 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 08:41:26 2021, MaxMem=  4294967296 cpu:      3340.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.80481667D-01 5.89023584D+00-2.40234476D+00
 Polarizability= 1.82234085D+02-7.14228062D-01 1.42592890D+02
                -5.89711763D-01-3.51771097D+00 1.43300534D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000057169    0.000005837    0.000055849
      2        6          -0.000005763   -0.000008587    0.000045668
      3        1           0.000016715    0.000032485   -0.000005264
      4        1           0.000038946   -0.000064520    0.000204001
      5        1           0.000064048   -0.000007643    0.000024360
      6        6           0.000019334    0.000094337   -0.000083003
      7        8           0.000067411   -0.000090149   -0.000011110
      8        8          -0.000096232    0.000028319    0.000047335
      9        1          -0.000075268    0.000068775   -0.000227223
     10        7          -0.000001084   -0.000034617   -0.000009300
     11        1          -0.000034977   -0.000060207    0.000013155
     12        1           0.000048935   -0.000008995   -0.000018399
     13        1           0.000006520    0.000053927    0.000014259
     14        1           0.000020574    0.000020527   -0.000020528
     15        1          -0.000026195   -0.000037684    0.000012236
     16        6          -0.000027132   -0.000025580    0.000004244
     17        7          -0.000035241    0.000012386    0.000033424
     18        1          -0.000019481   -0.000025479   -0.000035893
     19        8           0.000040203    0.000018414    0.000030242
     20        6          -0.000062377   -0.000018742    0.000017364
     21        1          -0.000035658   -0.000003318    0.000023959
     22        1           0.000038701    0.000008929   -0.000049511
     23        6           0.000002123    0.000019867   -0.000093907
     24        8           0.000019293    0.000003325   -0.000017685
     25        1          -0.000009366   -0.000005701    0.000022660
     26        1           0.000024581   -0.000018133   -0.000033419
     27       29          -0.000039276   -0.000003535    0.000040616
     28       17           0.000003498    0.000045765    0.000015870
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000227223 RMS     0.000051038
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 08:41:27 2021, MaxMem=  4294967296 cpu:         3.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000258827 RMS     0.000061765
 Search for a local minimum.
 Step number  35 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .61765D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.01D-05 DEPred=-4.21D-07 R=-2.41D+01
 Trust test=-2.41D+01 RLast= 1.17D-01 DXMaxT set to 1.88D-01
 ITU= -1  0  0 -1  0  0  0 -1  0 -1  1  1  1  1  1  0 -1  1  1  0
 ITU=  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---    0.00057   0.00067   0.00130   0.00233   0.00248
     Eigenvalues ---    0.00300   0.00307   0.00341   0.00560   0.00876
     Eigenvalues ---    0.01056   0.01147   0.01231   0.01358   0.01680
     Eigenvalues ---    0.01933   0.02377   0.02492   0.02859   0.03033
     Eigenvalues ---    0.03115   0.03881   0.03938   0.04308   0.04436
     Eigenvalues ---    0.04612   0.04768   0.04798   0.04825   0.04889
     Eigenvalues ---    0.04998   0.05259   0.05425   0.06146   0.06302
     Eigenvalues ---    0.07546   0.09511   0.11844   0.12188   0.12314
     Eigenvalues ---    0.12696   0.13358   0.13409   0.14511   0.14751
     Eigenvalues ---    0.16740   0.16821   0.16962   0.17309   0.17368
     Eigenvalues ---    0.19209   0.19443   0.21773   0.24156   0.24540
     Eigenvalues ---    0.28560   0.29187   0.31317   0.32536   0.32894
     Eigenvalues ---    0.35707   0.36038   0.36148   0.36270   0.36348
     Eigenvalues ---    0.36467   0.36987   0.37079   0.38293   0.44585
     Eigenvalues ---    0.47226   0.47928   0.48769   0.51725   0.55777
     Eigenvalues ---    0.55877   0.67866   0.83381
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32
 RFO step:  Lambda=-4.41602818D-06.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC=  7.16D-04 SmlDif=  1.00D-05
 RMS Error=  0.5506603811D-03 NUsed= 4 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.30663    0.70813   -0.02110    0.00634
 Iteration  1 RMS(Cart)=  0.00895121 RMS(Int)=  0.00003449
 Iteration  2 RMS(Cart)=  0.00004769 RMS(Int)=  0.00001946
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001946
 ITry= 1 IFail=0 DXMaxC= 4.06D-02 DCOld= 1.00D+10 DXMaxT= 1.88D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87722   0.00009   0.00040  -0.00003   0.00038   2.87760
    R2        2.04892  -0.00003  -0.00001   0.00000  -0.00001   2.04891
    R3        2.05216  -0.00011  -0.00011  -0.00005  -0.00015   2.05201
    R4        2.05217   0.00004   0.00000  -0.00002  -0.00002   2.05215
    R5        2.86604   0.00006   0.00006   0.00007   0.00013   2.86617
    R6        2.78010  -0.00011   0.00005   0.00005   0.00008   2.78018
    R7        2.05719   0.00002  -0.00006   0.00003  -0.00002   2.05717
    R8        2.30503   0.00013   0.00009   0.00000   0.00011   2.30514
    R9        2.45950   0.00011   0.00005   0.00003   0.00008   2.45957
   R10        5.21095   0.00006  -0.00080   0.00018  -0.00060   5.21035
   R11        5.43855  -0.00003   0.00088  -0.00124  -0.00045   5.43810
   R12        3.82181   0.00002  -0.00185   0.00054  -0.00126   3.82055
   R13        1.81383   0.00000   0.00001  -0.00002  -0.00001   1.81382
   R14        1.91254  -0.00001   0.00000  -0.00002  -0.00002   1.91251
   R15        1.90842  -0.00002  -0.00008  -0.00002  -0.00008   1.90833
   R16        3.85322  -0.00009   0.00060  -0.00066  -0.00006   3.85316
   R17        4.87796  -0.00001   0.00173  -0.00078   0.00094   4.87890
   R18        2.04968  -0.00002  -0.00006   0.00002  -0.00003   2.04965
   R19        1.90806   0.00003   0.00007  -0.00002   0.00005   1.90811
   R20        2.05142  -0.00003  -0.00009   0.00001  -0.00008   2.05134
   R21        2.88848  -0.00002  -0.00008   0.00002  -0.00006   2.88842
   R22        2.04861  -0.00004  -0.00006   0.00003  -0.00002   2.04858
   R23        2.77907  -0.00008  -0.00009   0.00005  -0.00006   2.77901
   R24        1.91102  -0.00006   0.00008  -0.00004   0.00002   1.91105
   R25        2.30541   0.00006  -0.00004   0.00000  -0.00004   2.30537
   R26        3.79330   0.00005   0.00188  -0.00087   0.00110   3.79439
   R27        2.86063   0.00015   0.00018  -0.00007   0.00008   2.86071
   R28        2.05357  -0.00001  -0.00001   0.00000  -0.00001   2.05356
   R29        4.73465  -0.00001  -0.00255   0.00079  -0.00173   4.73291
   R30        2.45993   0.00007   0.00006  -0.00002   0.00003   2.45997
   R31        1.81476   0.00003   0.00001  -0.00002  -0.00001   1.81475
   R32        4.61645  -0.00002   0.00012  -0.00020  -0.00007   4.61638
    A1        1.90114  -0.00004  -0.00027  -0.00005  -0.00032   1.90083
    A2        1.95190   0.00026   0.00066   0.00025   0.00091   1.95281
    A3        1.94641  -0.00010  -0.00048  -0.00015  -0.00063   1.94578
    A4        1.86297  -0.00008   0.00016   0.00006   0.00022   1.86319
    A5        1.89784   0.00003   0.00028   0.00004   0.00033   1.89817
    A6        1.90102  -0.00008  -0.00033  -0.00015  -0.00048   1.90055
    A7        1.99909   0.00004  -0.00106   0.00003  -0.00102   1.99807
    A8        1.97819  -0.00016  -0.00096  -0.00034  -0.00130   1.97689
    A9        1.91335   0.00012   0.00011   0.00006   0.00017   1.91352
   A10        1.86698   0.00004   0.00053   0.00014   0.00067   1.86764
   A11        1.82610  -0.00002   0.00101   0.00007   0.00107   1.82718
   A12        1.86991  -0.00002   0.00062   0.00008   0.00071   1.87062
   A13        2.11332  -0.00005   0.00047   0.00006   0.00057   2.11389
   A14        2.09800   0.00006  -0.00046  -0.00003  -0.00050   2.09750
   A15        1.38184  -0.00006   0.00125  -0.00008   0.00118   1.38302
   A16        2.07117  -0.00001   0.00002  -0.00004  -0.00005   2.07112
   A17        2.79501   0.00000  -0.00157  -0.00010  -0.00165   2.79336
   A18        2.76545  -0.00002   0.00073  -0.00016   0.00060   2.76604
   A19        1.98516   0.00014   0.00021   0.00022   0.00043   1.98559
   A20        1.92131   0.00002  -0.00024   0.00001  -0.00024   1.92107
   A21        1.91346  -0.00007  -0.00008   0.00008   0.00002   1.91348
   A22        1.91261   0.00004   0.00116   0.00028   0.00146   1.91407
   A23        1.85648   0.00002  -0.00017   0.00000  -0.00018   1.85631
   A24        1.91957  -0.00008  -0.00160  -0.00027  -0.00188   1.91768
   A25        1.90224   0.00001  -0.00008   0.00001  -0.00007   1.90217
   A26        1.90229  -0.00001  -0.00001  -0.00006  -0.00006   1.90223
   A27        1.88282  -0.00002  -0.00005  -0.00005  -0.00010   1.88272
   A28        1.93552  -0.00004  -0.00009   0.00013   0.00003   1.93556
   A29        1.89675   0.00000   0.00009   0.00001   0.00010   1.89685
   A30        1.94309   0.00007   0.00014  -0.00004   0.00009   1.94318
   A31        1.91991   0.00000  -0.00010   0.00007  -0.00003   1.91988
   A32        1.85608  -0.00004   0.00017  -0.00009   0.00010   1.85618
   A33        1.92983   0.00001  -0.00023   0.00000  -0.00026   1.92957
   A34        2.01709  -0.00004  -0.00043   0.00028  -0.00013   2.01696
   A35        1.93664  -0.00013  -0.00027   0.00021  -0.00006   1.93658
   A36        1.91834   0.00011   0.00013   0.00008   0.00023   1.91857
   A37        1.90996   0.00001  -0.00010  -0.00010  -0.00021   1.90976
   A38        1.87227   0.00002  -0.00021   0.00000  -0.00022   1.87206
   A39        1.92881   0.00003   0.00018  -0.00009   0.00009   1.92891
   A40        1.89714  -0.00003   0.00028  -0.00010   0.00017   1.89731
   A41        0.92247  -0.00001   0.00087  -0.00017   0.00072   0.92320
   A42        2.12153  -0.00003  -0.00019   0.00011  -0.00007   2.12146
   A43        2.07217  -0.00002   0.00013  -0.00009   0.00004   2.07221
   A44        2.08903   0.00005   0.00005  -0.00001   0.00003   2.08906
   A45        1.98725   0.00006  -0.00002  -0.00005  -0.00006   1.98719
   A46        1.00857   0.00000   0.00037   0.00009   0.00046   1.00903
   A47        1.30102  -0.00002  -0.00050   0.00008  -0.00041   1.30061
   A48        2.00600   0.00000   0.00027  -0.00035  -0.00013   2.00587
   A49        2.75149  -0.00002   0.00005   0.00026   0.00045   2.75194
   A50        1.65452  -0.00004  -0.00202   0.00037  -0.00164   1.65288
   A51        1.40578   0.00002   0.00014   0.00006   0.00021   1.40599
   A52        1.71526   0.00001  -0.00055   0.00010  -0.00044   1.71482
   A53        3.04427  -0.00002  -0.00707   0.00167  -0.00541   3.03886
   A54        1.73926  -0.00004  -0.00332   0.00104  -0.00227   1.73699
   A55        2.81874  -0.00004  -0.00508   0.00078  -0.00430   2.81444
   A56        1.79381  -0.00001   0.00343  -0.00058   0.00290   1.79671
   A57        1.69566   0.00002   0.00364  -0.00091   0.00273   1.69839
   A58        1.46792   0.00001   0.00290  -0.00031   0.00263   1.47055
   A59        1.43910   0.00003   0.00416  -0.00128   0.00288   1.44198
   A60        1.51694   0.00002  -0.00146   0.00032  -0.00118   1.51576
   A61        1.75470   0.00002   0.00177   0.00005   0.00181   1.75652
   A62        1.31940   0.00002  -0.00331   0.00074  -0.00254   1.31686
   A63        2.89137  -0.00003  -0.00059   0.00066   0.00012   2.89149
   A64        3.30702  -0.00002  -0.00023  -0.00026  -0.00054   3.30648
   A65        3.56267   0.00001  -0.00287   0.00098  -0.00190   3.56078
   A66        3.05840  -0.00004  -0.00590   0.00126  -0.00463   3.05378
    D1       -3.10209   0.00005   0.00025  -0.00081  -0.00055  -3.10264
    D2       -0.95314   0.00002  -0.00067  -0.00088  -0.00155  -0.95469
    D3        1.13506  -0.00003  -0.00043  -0.00096  -0.00139   1.13368
    D4        1.12617   0.00002  -0.00017  -0.00100  -0.00117   1.12501
    D5       -3.00807  -0.00002  -0.00109  -0.00107  -0.00216  -3.01023
    D6       -0.91987  -0.00007  -0.00085  -0.00115  -0.00200  -0.92187
    D7       -1.00736   0.00001   0.00013  -0.00088  -0.00075  -1.00811
    D8        1.14158  -0.00003  -0.00079  -0.00095  -0.00174   1.13984
    D9       -3.05340  -0.00008  -0.00055  -0.00103  -0.00158  -3.05498
   D10        2.50261  -0.00025  -0.01104  -0.00176  -0.01281   2.48980
   D11       -0.67967  -0.00017  -0.01016  -0.00200  -0.01215  -0.69182
   D12        2.54315  -0.00019  -0.00645  -0.00099  -0.00744   2.53570
   D13        0.29491  -0.00011  -0.00945  -0.00145  -0.01089   0.28401
   D14       -2.88737  -0.00003  -0.00857  -0.00169  -0.01024  -2.89761
   D15        0.33544  -0.00005  -0.00485  -0.00068  -0.00553   0.32991
   D16       -1.68529  -0.00010  -0.01082  -0.00162  -0.01245  -1.69773
   D17        1.41562  -0.00001  -0.00994  -0.00186  -0.01179   1.40383
   D18       -1.64475  -0.00003  -0.00623  -0.00085  -0.00708  -1.65183
   D19       -0.58941   0.00002   0.00735   0.00081   0.00816  -0.58125
   D20        1.44704   0.00002   0.00696   0.00086   0.00782   1.45486
   D21       -2.70271   0.00008   0.00875   0.00096   0.00971  -2.69300
   D22        1.63068   0.00000   0.00571   0.00071   0.00642   1.63709
   D23       -2.61606   0.00000   0.00532   0.00076   0.00608  -2.60998
   D24       -0.48263   0.00005   0.00711   0.00086   0.00797  -0.47466
   D25       -2.70226  -0.00001   0.00738   0.00088   0.00826  -2.69400
   D26       -0.66581  -0.00001   0.00699   0.00093   0.00792  -0.65789
   D27        1.46762   0.00004   0.00878   0.00103   0.00981   1.47743
   D28        0.03367   0.00005  -0.00139   0.00387   0.00250   0.03617
   D29       -3.06785  -0.00003  -0.00224   0.00411   0.00187  -3.06598
   D30        0.05391  -0.00018  -0.00391  -0.00040  -0.00432   0.04959
   D31       -3.12739  -0.00010  -0.00304  -0.00063  -0.00367  -3.13106
   D32        2.95870  -0.00011  -0.01385  -0.00333  -0.01720   2.94150
   D33       -0.27183   0.00005   0.00403   0.00052   0.00454  -0.26729
   D34       -0.01624   0.00006   0.00471   0.00065   0.00536  -0.01087
   D35       -3.07464   0.00010   0.01062  -0.00061   0.00999  -3.06465
   D36        0.29253   0.00011   0.02466  -0.00359   0.02106   0.31359
   D37        1.39395   0.00009   0.00960  -0.00079   0.00880   1.40275
   D38        3.07768  -0.00002   0.01271   0.00309   0.01581   3.09349
   D39       -2.94991  -0.00001   0.01340   0.00322   0.01663  -2.93328
   D40        0.27487   0.00004   0.01931   0.00196   0.02126   0.29613
   D41       -2.64115   0.00005   0.03335  -0.00102   0.03233  -2.60882
   D42       -1.53973   0.00003   0.01828   0.00178   0.02007  -1.51966
   D43       -0.15169   0.00007   0.00985  -0.00254   0.00730  -0.14439
   D44       -3.02813   0.00008   0.00704  -0.00146   0.00558  -3.02256
   D45        0.29273  -0.00003  -0.00416  -0.00053  -0.00469   0.28804
   D46        0.42317  -0.00001  -0.00344  -0.00034  -0.00378   0.41940
   D47        1.54552   0.00004   0.00608  -0.00273   0.00337   1.54888
   D48       -2.63875   0.00000   0.00286  -0.00208   0.00076  -2.63800
   D49       -1.29860   0.00003   0.00048  -0.00155  -0.00108  -1.29968
   D50       -1.82163  -0.00004  -0.00358  -0.00055  -0.00413  -1.82576
   D51       -1.69118  -0.00002  -0.00286  -0.00037  -0.00322  -1.69440
   D52       -0.56884   0.00003   0.00665  -0.00275   0.00392  -0.56491
   D53        1.53008  -0.00001   0.00344  -0.00210   0.00131   1.53139
   D54        2.87023   0.00002   0.00106  -0.00157  -0.00052   2.86971
   D55        1.11814  -0.00003   0.00028  -0.00094  -0.00065   1.11749
   D56       -3.09705  -0.00001  -0.00006  -0.00075  -0.00081  -3.09786
   D57       -1.01489   0.00002   0.00030  -0.00089  -0.00059  -1.01548
   D58       -0.97603   0.00000   0.00044  -0.00099  -0.00054  -0.97657
   D59        1.09197   0.00001   0.00010  -0.00080  -0.00070   1.09127
   D60       -3.10905   0.00005   0.00046  -0.00094  -0.00048  -3.10953
   D61       -3.09024  -0.00002   0.00030  -0.00105  -0.00075  -3.09099
   D62       -1.02224   0.00000  -0.00005  -0.00087  -0.00091  -1.02316
   D63        1.05992   0.00003   0.00031  -0.00101  -0.00069   1.05923
   D64       -0.48739   0.00003  -0.00478   0.00178  -0.00300  -0.49039
   D65       -2.58303  -0.00004  -0.00466   0.00155  -0.00311  -2.58614
   D66        1.63463  -0.00003  -0.00497   0.00173  -0.00324   1.63139
   D67       -2.53225   0.00007  -0.00479   0.00185  -0.00294  -2.53520
   D68        1.65529   0.00000  -0.00467   0.00162  -0.00305   1.65224
   D69       -0.41024   0.00001  -0.00498   0.00180  -0.00318  -0.41342
   D70        2.11788  -0.00001   0.00094  -0.00026   0.00067   2.11855
   D71       -2.08147  -0.00002   0.00080  -0.00023   0.00055  -2.08093
   D72       -0.08021   0.00002  -0.00005   0.00084   0.00077  -0.07944
   D73        3.09404   0.00004   0.00018   0.00069   0.00085   3.09489
   D74        2.72640   0.00000   0.00312  -0.00100   0.00212   2.72852
   D75        1.63719  -0.00005  -0.00390   0.00058  -0.00336   1.63383
   D76       -0.50047  -0.00001  -0.00209   0.00016  -0.00191  -0.50239
   D77       -1.80471  -0.00004   0.00179  -0.00065   0.00113  -1.80358
   D78       -1.80848   0.00009   0.00242  -0.00170   0.00072  -1.80776
   D79        1.30015   0.00007   0.00219  -0.00156   0.00063   1.30079
   D80        0.29879   0.00001   0.00204  -0.00140   0.00065   0.29943
   D81       -2.87577  -0.00001   0.00181  -0.00125   0.00056  -2.87521
   D82        2.38472   0.00004   0.00230  -0.00156   0.00073   2.38545
   D83       -0.78984   0.00002   0.00207  -0.00142   0.00064  -0.78919
   D84       -2.05608   0.00002  -0.00968   0.00183  -0.00786  -2.06394
   D85        2.50856   0.00002   0.01606  -0.00790   0.00820   2.51676
   D86       -1.57353   0.00007   0.00791  -0.00160   0.00630  -1.56723
   D87       -1.75720   0.00007   0.00943  -0.00225   0.00717  -1.75002
   D88        1.29005   0.00003   0.00300  -0.00083   0.00217   1.29222
   D89        3.06519   0.00004   0.00560  -0.00094   0.00466   3.06985
   D90       -3.09446  -0.00001  -0.00018   0.00015  -0.00004  -3.09450
   D91        0.07917   0.00001   0.00005   0.00000   0.00005   0.07921
         Item               Value     Threshold  Converged?
 Maximum Force            0.000259     0.000450     YES
 RMS     Force            0.000062     0.000300     YES
 Maximum Displacement     0.040641     0.001800     NO 
 RMS     Displacement     0.008957     0.001200     NO 
 Predicted change in Energy=-1.966651D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 08:41:27 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.957264    4.915452    1.228495
      2          6           0       -9.220345    4.397718    0.000613
      3          1           0      -10.711632    4.191920    1.516588
      4          1           0      -10.477914    5.846492    1.025468
      5          1           0       -9.280570    5.066026    2.064380
      6          6           0       -8.094720    5.293055   -0.480797
      7          8           0       -7.059513    4.822243   -0.921999
      8          8           0       -8.237622    6.586694   -0.470312
      9          1           0       -9.073187    6.880579   -0.100529
     10          7           0       -8.651275    3.054028    0.187978
     11          1           0       -9.907620    4.341222   -0.841720
     12          1           0       -8.360293    2.931083    1.149476
     13          1           0       -9.361580    2.357491    0.014498
     14          1           0       -4.879126   -0.308003    1.089663
     15          1           0       -6.925517    0.445979    0.130525
     16          6           0       -4.490072    0.556514    0.562728
     17          7           0       -6.575027    0.828662   -0.735651
     18          1           0       -4.720786    1.450959    1.132902
     19          8           0       -5.176551    2.815834   -1.764646
     20          6           0       -5.122526    0.617815   -0.827421
     21          1           0       -3.412799    0.451892    0.501682
     22          1           0       -7.052953    0.336233   -1.478478
     23          6           0       -4.547761    1.782709   -1.604804
     24          8           0       -3.341219    1.703576   -2.087056
     25          1           0       -4.904246   -0.301291   -1.364549
     26          1           0       -2.926435    0.847230   -1.957254
     27         29           0       -7.055403    2.804976   -1.056490
     28         17           0       -8.317665    2.535661   -3.130579
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522758   0.000000
     3  H    1.084236   2.136462   0.000000
     4  H    1.085878   2.175030   1.741675   0.000000
     5  H    1.085952   2.170115   1.764108   1.766945   0.000000
     6  C    2.556038   1.516712   3.471350   2.873106   2.817038
     7  O    3.609747   2.387599   4.436438   4.065363   3.729743
     8  O    2.938735   2.445227   3.975355   2.793594   3.134460
     9  H    2.531722   2.489274   3.539556   2.076165   2.832391
    10  N    2.500637   1.471207   2.702790   3.440328   2.822239
    11  H    2.148952   1.088606   2.496066   2.465252   3.060057
    12  H    2.548388   2.051973   2.693191   3.605455   2.498388
    13  H    2.893405   2.045156   2.728377   3.800183   3.397755
    14  H    7.286373   6.494307   7.379003   8.320357   7.014483
    15  H    5.511190   4.571581   5.503445   6.525793   5.534519
    16  C    7.023800   6.119338   7.268688   8.003264   6.748298
    17  N    5.656787   4.503104   5.787536   6.596414   5.754597
    18  H    6.279534   5.496498   6.599266   7.244085   5.893046
    19  O    6.018513   4.687298   6.580063   6.713722   6.047129
    20  C    6.787574   5.636083   7.036100   7.710541   6.740803
    21  H    7.954976   7.039049   8.263825   8.904600   7.626467
    22  H    6.060690   4.835386   6.101038   6.954355   6.315462
    23  C    6.863263   5.590051   7.317150   7.655023   6.829536
    24  O    8.067284   6.795652   8.573278   8.819522   7.988516
    25  H    7.711762   6.524803   7.887688   8.635577   7.727733
    26  H    8.725364   7.486823   9.157719   9.534888   8.622460
    27  Cu   4.253947   2.888126   4.681063   5.029806   4.450118
    28  Cl   5.230030   3.753192   5.483652   5.735940   5.858117
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219826   0.000000
     8  O    1.301551   2.169159   0.000000
     9  H    1.903216   2.994402   0.959832   0.000000
    10  N    2.402136   2.625327   3.617207   3.860536   0.000000
    11  H    2.079148   2.889557   2.822939   2.773802   2.072571
    12  H    2.882227   3.091848   4.000282   4.203480   1.012059
    13  H    3.235396   3.500220   4.402781   4.533731   1.009847
    14  H    6.646671   5.926238   7.826230   8.407283   5.132776
    15  H    5.023434   4.503049   6.308011   6.787484   3.127852
    16  C    6.042950   5.196430   7.174564   7.838280   4.867609
    17  N    4.722840   4.027175   5.999130   6.577984   3.180589
    18  H    5.361824   4.588880   6.427613   7.067214   4.348730
    19  O    4.037400   2.877721   5.026414   5.871559   3.992891
    20  C    5.550852   4.630128   6.742320   7.440316   4.406613
    21  H    6.806064   5.867313   7.865081   8.586656   5.857572
    22  H    5.162434   4.520398   6.441126   6.986311   3.566246
    23  C    5.115353   4.001736   6.162826   6.980731   4.655013
    24  O    6.169295   4.990907   7.101652   7.975155   5.932638
    25  H    6.500527   5.575987   7.704245   8.399825   5.263908
    26  H    6.975418   5.827076   7.959972   8.810862   6.499674
    27  Cu   2.757198   2.021750   4.005327   4.647134   2.039003
    28  Cl   3.830701   3.418952   4.847091   5.350731   3.375325
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.889217   0.000000
    13  H    2.228555   1.618566   0.000000
    14  H    7.115566   4.755394   5.324775   0.000000
    15  H    5.001111   3.045091   3.098668   2.382467   0.000000
    16  C    6.756205   4.578368   5.222610   1.084626   2.475966
    17  N    4.843088   3.340815   3.265718   2.738587   1.009728
    18  H    6.257475   3.929001   4.858970   1.766604   2.622133
    19  O    5.055849   4.317592   4.570547   4.241922   3.502394
    20  C    6.063092   4.443249   4.658849   2.142800   2.048893
    21  H    7.688584   5.571689   6.265513   1.753077   3.532277
    22  H    4.959286   3.917719   3.412362   3.425772   1.617768
    23  C    5.988019   4.841510   5.111298   3.426519   3.232945
    24  O    7.185100   6.096968   6.410061   4.062408   4.398455
    25  H    6.845438   5.358434   5.370169   2.454350   2.622822
    26  H    7.886022   6.597047   6.897810   3.798851   4.529071
    27  Cu   3.246740   2.566111   2.581803   4.362659   2.644000
    28  Cl   3.320675   4.298493   3.318586   6.141695   4.115780
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.471213   0.000000
    18  H    1.085523   2.704987   0.000000
    19  O    3.315486   2.638829   3.235180   0.000000
    20  C    1.528486   1.470591   2.167578   2.390104   0.000000
    21  H    1.084062   3.416524   1.762784   3.719582   2.171914
    22  H    3.283809   1.011282   3.674360   3.122691   2.056626
    23  C    2.491000   2.403215   2.763157   1.219948   1.513822
    24  O    3.107567   3.612380   3.512144   2.170141   2.436927
    25  H    2.149830   2.112775   3.056354   3.154473   1.086696
    26  H    2.979897   3.847712   3.623983   2.995918   2.480317
    27  Cu   3.776025   2.059008   3.475232   2.007906   2.927825
    28  Cl   5.675210   3.418525   5.682551   3.436694   4.380820
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.145495   0.000000
    23  C    2.737973   2.895555   0.000000
    24  O    2.876352   4.002120   1.301758   0.000000
    25  H    2.504899   2.244183   2.127877   2.642833   0.000000
    26  H    2.537559   4.185510   1.904742   0.960325   2.362655
    27  Cu   4.607979   2.504549   2.762959   4.008779   3.790945
    28  Cl   6.449273   3.027609   4.136073   5.152312   4.776880
                   26         27         28
    26  H    0.000000
    27  Cu   4.657523   0.000000
    28  Cl   5.769996   2.442884   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.71D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.851403    1.456894   -0.604654
      2          6           0        2.749732    0.421229   -0.424352
      3          1           0        3.986546    1.645379   -1.663794
      4          1           0        4.805471    1.103227   -0.225440
      5          1           0        3.602325    2.392327   -0.112498
      6          6           0        2.418552    0.100986    1.020702
      7          8           0        1.269827   -0.110940    1.372119
      8          8           0        3.369668    0.003813    1.903861
      9          1           0        4.243128    0.193670    1.554149
     10          7           0        1.487963    0.794336   -1.082516
     11          1           0        3.066817   -0.528377   -0.851867
     12          1           0        1.366986    1.798827   -1.057464
     13          1           0        1.525037    0.536571   -2.058207
     14          1           0       -3.319478    2.586392   -1.232295
     15          1           0       -1.494280    1.220293   -1.924087
     16          6           0       -3.136823    2.087317   -0.286793
     17          7           0       -1.658800    0.411559   -1.342338
     18          1           0       -2.280583    2.547859    0.196026
     19          8           0       -1.577203   -0.463728    1.145760
     20          6           0       -2.882037    0.603175   -0.548857
     21          1           0       -4.009024    2.233071    0.340273
     22          1           0       -1.762287   -0.374455   -1.970162
     23          6           0       -2.685263   -0.126036    0.763085
     24          8           0       -3.711951   -0.371100    1.524943
     25          1           0       -3.739254    0.174291   -1.060858
     26          1           0       -4.552570   -0.113492    1.138650
     27         29           0       -0.073631   -0.115702   -0.138699
     28         17           0        0.305659   -2.366308   -1.009672
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8297522      0.3125840      0.3018292
 Leave Link  202 at Tue Jul 27 08:41:27 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.3824198282 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2199
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    297.161 Ang**2
 GePol: Cavity volume                                =    306.221 Ang**3
 Leave Link  301 at Tue Jul 27 08:41:27 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.12D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 08:41:27 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 08:41:27 2021, MaxMem=  4294967296 cpu:         1.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.005853   -0.000266   -0.000094 Ang=  -0.67 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2748.04834740558    
 Leave Link  401 at Tue Jul 27 08:41:30 2021, MaxMem=  4294967296 cpu:        40.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14506803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   2188.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.59D-15 for   1727    295.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.66D-15 for   2188.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.47D-12 for   1677   1653.
 E= -2747.58461451861    
 DIIS: error= 6.48D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58461451861     IErMin= 1 ErrMin= 6.48D-04
 ErrMax= 6.48D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-04 BMatP= 7.71D-04
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=2.88D-04 MaxDP=3.85D-02              OVMax= 2.53D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.22D-04    CP:  9.98D-01
 E= -2747.58478604477     Delta-E=       -0.000171526155 Rises=F Damp=F
 DIIS: error= 5.59D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58478604477     IErMin= 2 ErrMin= 5.59D-05
 ErrMax= 5.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-05 BMatP= 7.71D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.665D-01 0.107D+01
 Coeff:     -0.665D-01 0.107D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.74D-05 MaxDP=5.42D-03 DE=-1.72D-04 OVMax= 7.80D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.23D-05    CP:  9.98D-01  1.06D+00
 E= -2747.58479267992     Delta-E=       -0.000006635150 Rises=F Damp=F
 DIIS: error= 2.66D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58479267992     IErMin= 3 ErrMin= 2.66D-05
 ErrMax= 2.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-06 BMatP= 1.34D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-01 0.347D+00 0.685D+00
 Coeff:     -0.318D-01 0.347D+00 0.685D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.36D-05 MaxDP=2.75D-03 DE=-6.64D-06 OVMax= 3.37D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.59D-05    CP:  9.98D-01  1.08D+00  8.99D-01
 E= -2747.58479342636     Delta-E=       -0.000000746444 Rises=F Damp=F
 DIIS: error= 1.55D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58479342636     IErMin= 4 ErrMin= 1.55D-05
 ErrMax= 1.55D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 4.10D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.569D-03-0.956D-01 0.351D+00 0.744D+00
 Coeff:      0.569D-03-0.956D-01 0.351D+00 0.744D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.51D-06 MaxDP=9.58D-04 DE=-7.46D-07 OVMax= 1.76D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.87D-06    CP:  9.98D-01  1.08D+00  1.02D+00  9.21D-01
 E= -2747.58479376124     Delta-E=       -0.000000334874 Rises=F Damp=F
 DIIS: error= 5.71D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58479376124     IErMin= 5 ErrMin= 5.71D-06
 ErrMax= 5.71D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-08 BMatP= 1.34D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-02-0.471D-01 0.106D+00 0.270D+00 0.670D+00
 Coeff:      0.125D-02-0.471D-01 0.106D+00 0.270D+00 0.670D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.71D-06 MaxDP=3.50D-04 DE=-3.35D-07 OVMax= 7.94D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.92D-06    CP:  9.98D-01  1.08D+00  1.05D+00  9.53D-01  9.64D-01
 E= -2747.58479380149     Delta-E=       -0.000000040254 Rises=F Damp=F
 DIIS: error= 5.53D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58479380149     IErMin= 6 ErrMin= 5.53D-06
 ErrMax= 5.53D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-08 BMatP= 6.23D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03 0.121D-01-0.655D-01-0.126D+00 0.199D+00 0.979D+00
 Coeff:      0.222D-03 0.121D-01-0.655D-01-0.126D+00 0.199D+00 0.979D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.25D-06 MaxDP=2.04D-04 DE=-4.03D-08 OVMax= 1.25D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.17D-06    CP:  9.98D-01  1.07D+00  1.05D+00  9.91D-01  1.30D+00
                    CP:  1.63D+00
 E= -2747.58479384668     Delta-E=       -0.000000045186 Rises=F Damp=F
 DIIS: error= 4.87D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58479384668     IErMin= 7 ErrMin= 4.87D-06
 ErrMax= 4.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-08 BMatP= 2.75D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.375D-03 0.172D-01-0.424D-01-0.103D+00-0.178D+00 0.114D+00
 Coeff-Com:  0.119D+01
 Coeff:     -0.375D-03 0.172D-01-0.424D-01-0.103D+00-0.178D+00 0.114D+00
 Coeff:      0.119D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.75D-06 MaxDP=2.50D-04 DE=-4.52D-08 OVMax= 1.54D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  8.78D-07    CP:  9.98D-01  1.08D+00  1.06D+00  1.05D+00  1.66D+00
                    CP:  2.48D+00  1.95D+00
 E= -2747.58479389259     Delta-E=       -0.000000045914 Rises=F Damp=F
 DIIS: error= 4.30D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58479389259     IErMin= 8 ErrMin= 4.30D-06
 ErrMax= 4.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-08 BMatP= 1.73D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.815D-04-0.173D-01 0.776D-01 0.155D+00-0.123D+00-0.102D+01
 Coeff-Com: -0.363D+00 0.229D+01
 Coeff:     -0.815D-04-0.173D-01 0.776D-01 0.155D+00-0.123D+00-0.102D+01
 Coeff:     -0.363D+00 0.229D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.81D-06 MaxDP=5.69D-04 DE=-4.59D-08 OVMax= 3.44D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  3.23D-06    CP:  9.98D-01  1.07D+00  1.07D+00  1.12D+00  2.35D+00
                    CP:  3.00D+00  3.00D+00  2.74D+00
 E= -2747.58479397282     Delta-E=       -0.000000080231 Rises=F Damp=F
 DIIS: error= 2.99D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58479397282     IErMin= 9 ErrMin= 2.99D-06
 ErrMax= 2.99D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-09 BMatP= 1.31D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.428D-03-0.306D-01 0.910D-01 0.206D+00 0.164D+00-0.686D+00
 Coeff-Com: -0.163D+01 0.116D+01 0.172D+01
 Coeff:      0.428D-03-0.306D-01 0.910D-01 0.206D+00 0.164D+00-0.686D+00
 Coeff:     -0.163D+01 0.116D+01 0.172D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.95D-06 MaxDP=8.67D-04 DE=-8.02D-08 OVMax= 5.28D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.11D-06    CP:  9.98D-01  1.07D+00  1.09D+00  1.25D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58479403903     Delta-E=       -0.000000066211 Rises=F Damp=F
 DIIS: error= 9.07D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58479403903     IErMin=10 ErrMin= 9.07D-07
 ErrMax= 9.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 7.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.242D-03-0.102D-01 0.218D-01 0.560D-01 0.124D+00-0.367D-01
 Coeff-Com: -0.703D+00-0.111D+00 0.853D+00 0.806D+00
 Coeff:      0.242D-03-0.102D-01 0.218D-01 0.560D-01 0.124D+00-0.367D-01
 Coeff:     -0.703D+00-0.111D+00 0.853D+00 0.806D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.09D-06 MaxDP=2.86D-04 DE=-6.62D-08 OVMax= 1.74D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.27D-06    CP:  9.98D-01  1.07D+00  1.09D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -2747.58479404615     Delta-E=       -0.000000007114 Rises=F Damp=F
 DIIS: error= 4.77D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58479404615     IErMin=11 ErrMin= 4.77D-07
 ErrMax= 4.77D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-10 BMatP= 1.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-05 0.283D-02-0.124D-01-0.250D-01 0.170D-01 0.154D+00
 Coeff-Com:  0.831D-01-0.354D+00-0.321D-01 0.407D+00 0.759D+00
 Coeff:      0.785D-05 0.283D-02-0.124D-01-0.250D-01 0.170D-01 0.154D+00
 Coeff:      0.831D-01-0.354D+00-0.321D-01 0.407D+00 0.759D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.06D-07 MaxDP=8.12D-05 DE=-7.11D-09 OVMax= 4.98D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.78D-07    CP:  9.98D-01  1.07D+00  1.09D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.78D+00
                    CP:  1.22D+00
 E= -2747.58479404694     Delta-E=       -0.000000000792 Rises=F Damp=F
 DIIS: error= 3.85D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58479404694     IErMin=12 ErrMin= 3.85D-07
 ErrMax= 3.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-10 BMatP= 5.17D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04 0.234D-02-0.753D-02-0.166D-01-0.732D-02 0.644D-01
 Coeff-Com:  0.113D+00-0.125D+00-0.114D+00 0.692D-01 0.304D+00 0.717D+00
 Coeff:     -0.247D-04 0.234D-02-0.753D-02-0.166D-01-0.732D-02 0.644D-01
 Coeff:      0.113D+00-0.125D+00-0.114D+00 0.692D-01 0.304D+00 0.717D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.08D-07 MaxDP=1.94D-05 DE=-7.92D-10 OVMax= 8.86D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  9.74D-08    CP:  9.98D-01  1.07D+00  1.09D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.80D+00
                    CP:  1.29D+00  9.75D-01
 E= -2747.58479404712     Delta-E=       -0.000000000181 Rises=F Damp=F
 DIIS: error= 3.59D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58479404712     IErMin=13 ErrMin= 3.59D-07
 ErrMax= 3.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.943D-05-0.119D-02 0.570D-02 0.114D-01-0.111D-01-0.779D-01
 Coeff-Com: -0.257D-01 0.181D+00-0.382D-02-0.211D+00-0.386D+00 0.758D-01
 Coeff-Com:  0.144D+01
 Coeff:     -0.943D-05-0.119D-02 0.570D-02 0.114D-01-0.111D-01-0.779D-01
 Coeff:     -0.257D-01 0.181D+00-0.382D-02-0.211D+00-0.386D+00 0.758D-01
 Coeff:      0.144D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.56D-07 MaxDP=2.41D-05 DE=-1.81D-10 OVMax= 1.34D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.73D-08    CP:  9.98D-01  1.07D+00  1.09D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.82D+00
                    CP:  1.33D+00  1.26D+00  2.60D+00
 E= -2747.58479404749     Delta-E=       -0.000000000371 Rises=F Damp=F
 DIIS: error= 2.88D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2747.58479404749     IErMin=14 ErrMin= 2.88D-07
 ErrMax= 2.88D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-11 BMatP= 1.03D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-04-0.349D-02 0.120D-01 0.262D-01 0.393D-02-0.117D+00
 Coeff-Com: -0.154D+00 0.246D+00 0.133D+00-0.186D+00-0.582D+00-0.815D+00
 Coeff-Com:  0.737D+00 0.170D+01
 Coeff:      0.261D-04-0.349D-02 0.120D-01 0.262D-01 0.393D-02-0.117D+00
 Coeff:     -0.154D+00 0.246D+00 0.133D+00-0.186D+00-0.582D+00-0.815D+00
 Coeff:      0.737D+00 0.170D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.66D-07 MaxDP=4.43D-05 DE=-3.71D-10 OVMax= 2.61D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.62D-07    CP:  9.98D-01  1.07D+00  1.09D+00  1.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.86D+00
                    CP:  1.42D+00  1.53D+00  3.00D+00  2.99D+00
 E= -2747.58479404782     Delta-E=       -0.000000000328 Rises=F Damp=F
 DIIS: error= 1.65D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2747.58479404782     IErMin=15 ErrMin= 1.65D-07
 ErrMax= 1.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-11 BMatP= 7.11D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.206D-04-0.115D-02 0.287D-02 0.708D-02 0.963D-02-0.121D-01
 Coeff-Com: -0.678D-01 0.160D-01 0.735D-01 0.373D-01-0.646D-01-0.507D+00
 Coeff-Com: -0.546D+00 0.946D+00 0.111D+01
 Coeff:      0.206D-04-0.115D-02 0.287D-02 0.708D-02 0.963D-02-0.121D-01
 Coeff:     -0.678D-01 0.160D-01 0.735D-01 0.373D-01-0.646D-01-0.507D+00
 Coeff:     -0.546D+00 0.946D+00 0.111D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.68D-07 MaxDP=3.39D-05 DE=-3.28D-10 OVMax= 2.09D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.53D-07    CP:  9.98D-01  1.07D+00  1.08D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.48D+00  1.81D+00  3.00D+00  3.00D+00  1.89D+00
 E= -2747.58479404807     Delta-E=       -0.000000000253 Rises=F Damp=F
 DIIS: error= 5.72D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2747.58479404807     IErMin=16 ErrMin= 5.72D-08
 ErrMax= 5.72D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.71D-12 BMatP= 3.09D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.326D-05 0.941D-03-0.357D-02-0.745D-02 0.151D-02 0.393D-01
 Coeff-Com:  0.352D-01-0.850D-01-0.253D-01 0.773D-01 0.200D+00 0.127D+00
 Coeff-Com: -0.421D+00-0.353D+00 0.362D+00 0.105D+01
 Coeff:     -0.326D-05 0.941D-03-0.357D-02-0.745D-02 0.151D-02 0.393D-01
 Coeff:      0.352D-01-0.850D-01-0.253D-01 0.773D-01 0.200D+00 0.127D+00
 Coeff:     -0.421D+00-0.353D+00 0.362D+00 0.105D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.67D-07 MaxDP=1.48D-05 DE=-2.53D-10 OVMax= 9.02D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  2.74D-08    CP:  9.98D-01  1.07D+00  1.08D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.52D+00  1.89D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.44D+00
 E= -2747.58479404815     Delta-E=       -0.000000000079 Rises=F Damp=F
 DIIS: error= 1.95D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2747.58479404815     IErMin=17 ErrMin= 1.95D-08
 ErrMax= 1.95D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-12 BMatP= 6.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.413D-05 0.374D-03-0.117D-02-0.259D-02-0.145D-02 0.907D-02
 Coeff-Com:  0.180D-01-0.180D-01-0.171D-01 0.845D-02 0.476D-01 0.109D+00
 Coeff-Com:  0.125D-01-0.222D+00-0.120D+00 0.189D+00 0.989D+00
 Coeff:     -0.413D-05 0.374D-03-0.117D-02-0.259D-02-0.145D-02 0.907D-02
 Coeff:      0.180D-01-0.180D-01-0.171D-01 0.845D-02 0.476D-01 0.109D+00
 Coeff:      0.125D-01-0.222D+00-0.120D+00 0.189D+00 0.989D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.30D-08 MaxDP=3.42D-06 DE=-7.91D-11 OVMax= 1.77D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.02D-08    CP:  9.98D-01  1.07D+00  1.08D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
                    CP:  1.52D+00  1.90D+00  3.00D+00  3.00D+00  2.36D+00
                    CP:  1.52D+00  1.02D+00
 E= -2747.58479404816     Delta-E=       -0.000000000008 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2747.58479404816     IErMin=18 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.14D-13 BMatP= 1.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.759D-06-0.263D-03 0.100D-02 0.210D-02-0.522D-03-0.111D-01
 Coeff-Com: -0.953D-02 0.245D-01 0.625D-02-0.222D-01-0.584D-01-0.312D-01
 Coeff-Com:  0.125D+00 0.982D-01-0.118D+00-0.308D+00 0.525D-01 0.125D+01
 Coeff:      0.759D-06-0.263D-03 0.100D-02 0.210D-02-0.522D-03-0.111D-01
 Coeff:     -0.953D-02 0.245D-01 0.625D-02-0.222D-01-0.584D-01-0.312D-01
 Coeff:      0.125D+00 0.982D-01-0.118D+00-0.308D+00 0.525D-01 0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.25D-08 MaxDP=1.05D-06 DE=-8.19D-12 OVMax= 6.18D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.10D-09    CP:  9.98D-01  1.07D+00  1.08D+00  1.29D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.92D+00
                    CP:  1.52D+00  1.91D+00  3.00D+00  3.00D+00  2.38D+00
                    CP:  1.55D+00  1.04D+00  1.56D+00
 E= -2747.58479404806     Delta-E=        0.000000000100 Rises=F Damp=F
 DIIS: error= 8.23D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -2747.58479404816     IErMin=19 ErrMin= 8.23D-09
 ErrMax= 8.23D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-14 BMatP= 3.14D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.786D-06-0.818D-04 0.268D-03 0.572D-03 0.275D-03-0.222D-02
 Coeff-Com: -0.375D-02 0.440D-02 0.357D-02-0.290D-02-0.109D-01-0.234D-01
 Coeff-Com:  0.670D-02 0.434D-01 0.169D-01-0.506D-01-0.176D+00 0.579D-01
 Coeff-Com:  0.114D+01
 Coeff:      0.786D-06-0.818D-04 0.268D-03 0.572D-03 0.275D-03-0.222D-02
 Coeff:     -0.375D-02 0.440D-02 0.357D-02-0.290D-02-0.109D-01-0.234D-01
 Coeff:      0.670D-02 0.434D-01 0.169D-01-0.506D-01-0.176D+00 0.579D-01
 Coeff:      0.114D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.74D-09 MaxDP=8.83D-07 DE= 1.00D-10 OVMax= 3.23D-07

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58479405     A.U. after   19 cycles
            NFock= 19  Conv=0.87D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739150436193D+03 PE=-9.649868913822D+03 EE= 2.591751263753D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 08:44:19 2021, MaxMem=  4294967296 cpu:      2672.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16861949D+03


 **** Warning!!: The largest beta MO coefficient is  0.17410273D+03

 Leave Link  801 at Tue Jul 27 08:44:19 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 08:44:19 2021, MaxMem=  4294967296 cpu:         8.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 08:44:19 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 08:48:41 2021, MaxMem=  4294967296 cpu:      4170.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.54D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.52D-01 5.93D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-03 4.41D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-05 7.38D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 3.87D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.66D-09 3.63D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D-11 2.18D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-13 1.88D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 3.69D-15 3.63D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 1.80D-16 1.25D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.16D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 09:06:05 2021, MaxMem=  4294967296 cpu:     16702.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Tue Jul 27 09:06:14 2021, MaxMem=  4294967296 cpu:       137.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 09:06:14 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 09:09:43 2021, MaxMem=  4294967296 cpu:      3345.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.80623587D-01 5.91895954D+00-2.33918279D+00
 Polarizability= 1.82210179D+02-7.57636506D-01 1.42724544D+02
                -5.91587000D-01-3.60058630D+00 1.43190320D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000006887    0.000017464    0.000020495
      2        6           0.000004912   -0.000012665   -0.000000199
      3        1           0.000004123    0.000002161    0.000006627
      4        1           0.000007613   -0.000008883    0.000027417
      5        1           0.000024023   -0.000002221    0.000020300
      6        6          -0.000007122   -0.000003807   -0.000030172
      7        8          -0.000022981   -0.000003241    0.000021712
      8        8           0.000004143    0.000008644    0.000019349
      9        1          -0.000004385    0.000000256    0.000006165
     10        7           0.000019484    0.000000815    0.000007856
     11        1           0.000008689    0.000003234    0.000013735
     12        1           0.000001391   -0.000005837    0.000001471
     13        1           0.000001144    0.000012134   -0.000006175
     14        1          -0.000006223   -0.000008584   -0.000016973
     15        1          -0.000008717   -0.000008850   -0.000011163
     16        6          -0.000009742   -0.000014234   -0.000009109
     17        7          -0.000013165    0.000007014    0.000002980
     18        1          -0.000009312   -0.000023041   -0.000007446
     19        8           0.000004404    0.000011752    0.000003123
     20        6          -0.000011186   -0.000006224   -0.000005105
     21        1          -0.000012174   -0.000010221   -0.000000160
     22        1          -0.000010928    0.000002931   -0.000025046
     23        6           0.000006224    0.000011233   -0.000012005
     24        8           0.000005450    0.000001383   -0.000006142
     25        1          -0.000005793   -0.000000701   -0.000013152
     26        1           0.000002371   -0.000005165   -0.000011323
     27       29           0.000012546    0.000008564   -0.000000655
     28       17           0.000008326    0.000026091    0.000003596
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000030172 RMS     0.000011663
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 09:09:43 2021, MaxMem=  4294967296 cpu:         1.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000034051 RMS     0.000010017
 Search for a local minimum.
 Step number  36 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .10017D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.13D-05 DEPred=-1.97D-05 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 7.53D-02 DXNew= 3.1534D-01 2.2597D-01
 Trust test= 1.08D+00 RLast= 7.53D-02 DXMaxT set to 2.26D-01
 ITU=  1 -1  0  0 -1  0  0  0 -1  0 -1  1  1  1  1  1  0 -1  1  1
 ITU=  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---    0.00062   0.00070   0.00153   0.00231   0.00262
     Eigenvalues ---    0.00291   0.00315   0.00331   0.00562   0.00936
     Eigenvalues ---    0.01061   0.01119   0.01220   0.01352   0.01656
     Eigenvalues ---    0.01940   0.02379   0.02510   0.02858   0.03042
     Eigenvalues ---    0.03142   0.03872   0.03925   0.04309   0.04461
     Eigenvalues ---    0.04620   0.04768   0.04799   0.04830   0.04901
     Eigenvalues ---    0.05008   0.05266   0.05425   0.06147   0.06304
     Eigenvalues ---    0.07543   0.09511   0.11873   0.12248   0.12343
     Eigenvalues ---    0.12716   0.13366   0.13434   0.14566   0.14784
     Eigenvalues ---    0.16735   0.16887   0.16952   0.17340   0.17354
     Eigenvalues ---    0.19134   0.19394   0.21765   0.24138   0.24493
     Eigenvalues ---    0.28532   0.29232   0.31286   0.32616   0.32908
     Eigenvalues ---    0.35779   0.36091   0.36143   0.36325   0.36329
     Eigenvalues ---    0.36471   0.37017   0.37074   0.38299   0.44575
     Eigenvalues ---    0.47208   0.47936   0.48756   0.51694   0.55805
     Eigenvalues ---    0.55914   0.67848   0.83382
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-1.15160050D-07.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  7.16D-04 SmlDif=  1.00D-05
 RMS Error=  0.8952735648D-04 NUsed= 5 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.62245    0.03721    0.32897    0.00788    0.00348
 Iteration  1 RMS(Cart)=  0.00153556 RMS(Int)=  0.00001013
 Iteration  2 RMS(Cart)=  0.00000440 RMS(Int)=  0.00000506
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000506
 ITry= 1 IFail=0 DXMaxC= 6.06D-03 DCOld= 1.00D+10 DXMaxT= 2.26D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87760   0.00002   0.00005   0.00001   0.00006   2.87765
    R2        2.04891   0.00000   0.00000   0.00000   0.00000   2.04891
    R3        2.05201  -0.00001   0.00001  -0.00001   0.00000   2.05201
    R4        2.05215   0.00002   0.00002   0.00000   0.00002   2.05217
    R5        2.86617  -0.00002  -0.00002  -0.00003  -0.00005   2.86612
    R6        2.78018  -0.00001  -0.00001   0.00000  -0.00002   2.78016
    R7        2.05717  -0.00001  -0.00001  -0.00001  -0.00002   2.05715
    R8        2.30514   0.00000   0.00000  -0.00001  -0.00001   2.30513
    R9        2.45957   0.00000  -0.00001   0.00000  -0.00001   2.45956
   R10        5.21035  -0.00001  -0.00018  -0.00010  -0.00027   5.21008
   R11        5.43810   0.00000   0.00061  -0.00041   0.00017   5.43828
   R12        3.82055   0.00000  -0.00045  -0.00024  -0.00068   3.81987
   R13        1.81382   0.00001   0.00001  -0.00001   0.00001   1.81382
   R14        1.91251   0.00000   0.00001  -0.00001   0.00000   1.91252
   R15        1.90833   0.00000  -0.00001   0.00000  -0.00001   1.90833
   R16        3.85316  -0.00002   0.00032   0.00010   0.00043   3.85358
   R17        4.87890   0.00000   0.00052   0.00000   0.00052   4.87943
   R18        2.04965   0.00000  -0.00002   0.00001  -0.00001   2.04964
   R19        1.90811   0.00000   0.00001  -0.00001   0.00001   1.90811
   R20        2.05134  -0.00001  -0.00001   0.00000  -0.00001   2.05133
   R21        2.88842   0.00000  -0.00002   0.00001  -0.00001   2.88841
   R22        2.04858  -0.00001  -0.00002   0.00001  -0.00001   2.04857
   R23        2.77901  -0.00001  -0.00002   0.00004   0.00002   2.77903
   R24        1.91105  -0.00001   0.00004   0.00000   0.00003   1.91108
   R25        2.30537   0.00002  -0.00001   0.00000  -0.00001   2.30536
   R26        3.79439   0.00001   0.00051  -0.00010   0.00043   3.79482
   R27        2.86071   0.00003   0.00005   0.00001   0.00005   2.86076
   R28        2.05356   0.00000   0.00000   0.00000   0.00000   2.05356
   R29        4.73291   0.00000  -0.00071  -0.00007  -0.00077   4.73214
   R30        2.45997   0.00001   0.00001   0.00001   0.00002   2.45999
   R31        1.81475   0.00001   0.00001   0.00000   0.00000   1.81475
   R32        4.61638  -0.00001   0.00013   0.00006   0.00018   4.61656
    A1        1.90083   0.00000   0.00000   0.00001   0.00001   1.90084
    A2        1.95281   0.00002  -0.00007   0.00001  -0.00006   1.95275
    A3        1.94578  -0.00002   0.00000  -0.00001  -0.00001   1.94577
    A4        1.86319  -0.00001   0.00001   0.00000   0.00000   1.86320
    A5        1.89817   0.00001   0.00002   0.00001   0.00003   1.89819
    A6        1.90055   0.00000   0.00005  -0.00001   0.00004   1.90058
    A7        1.99807  -0.00002  -0.00014  -0.00006  -0.00020   1.99786
    A8        1.97689   0.00000   0.00005   0.00003   0.00007   1.97696
    A9        1.91352   0.00002  -0.00004   0.00003  -0.00001   1.91351
   A10        1.86764   0.00001   0.00002   0.00001   0.00003   1.86767
   A11        1.82718   0.00000   0.00008  -0.00003   0.00005   1.82722
   A12        1.87062  -0.00001   0.00005   0.00003   0.00008   1.87070
   A13        2.11389   0.00000   0.00001   0.00002   0.00004   2.11393
   A14        2.09750   0.00000  -0.00007   0.00005  -0.00002   2.09748
   A15        1.38302   0.00000   0.00016   0.00009   0.00025   1.38327
   A16        2.07112   0.00001   0.00006  -0.00007  -0.00002   2.07110
   A17        2.79336   0.00001  -0.00010  -0.00010  -0.00019   2.79317
   A18        2.76604   0.00000   0.00012   0.00012   0.00025   2.76630
   A19        1.98559  -0.00001  -0.00011   0.00005  -0.00007   1.98552
   A20        1.92107   0.00001  -0.00003   0.00005   0.00002   1.92109
   A21        1.91348  -0.00001  -0.00003   0.00000  -0.00003   1.91345
   A22        1.91407   0.00000  -0.00001   0.00003   0.00003   1.91410
   A23        1.85631   0.00000  -0.00001  -0.00002  -0.00004   1.85627
   A24        1.91768  -0.00001  -0.00008   0.00001  -0.00008   1.91760
   A25        1.90217   0.00000  -0.00001  -0.00002  -0.00003   1.90215
   A26        1.90223  -0.00001   0.00002  -0.00003  -0.00001   1.90222
   A27        1.88272   0.00000   0.00001  -0.00001   0.00000   1.88272
   A28        1.93556   0.00000  -0.00005   0.00002  -0.00003   1.93553
   A29        1.89685   0.00000   0.00002  -0.00002   0.00000   1.89685
   A30        1.94318   0.00002   0.00000   0.00006   0.00006   1.94325
   A31        1.91988   0.00000  -0.00004   0.00001  -0.00003   1.91985
   A32        1.85618  -0.00001   0.00004  -0.00003   0.00002   1.85619
   A33        1.92957   0.00001  -0.00001   0.00006   0.00005   1.92962
   A34        2.01696  -0.00001  -0.00016   0.00001  -0.00015   2.01681
   A35        1.93658  -0.00003  -0.00009   0.00001  -0.00008   1.93650
   A36        1.91857   0.00003  -0.00002   0.00009   0.00007   1.91864
   A37        1.90976   0.00000   0.00002  -0.00002   0.00000   1.90976
   A38        1.87206   0.00000  -0.00003   0.00005   0.00002   1.87207
   A39        1.92891   0.00001   0.00005  -0.00006   0.00000   1.92890
   A40        1.89731  -0.00001   0.00008  -0.00008   0.00000   1.89731
   A41        0.92320   0.00001   0.00020  -0.00004   0.00017   0.92336
   A42        2.12146   0.00000  -0.00007   0.00007   0.00000   2.12146
   A43        2.07221   0.00000   0.00006  -0.00003   0.00002   2.07223
   A44        2.08906   0.00001   0.00001  -0.00003  -0.00002   2.08903
   A45        1.98719   0.00001   0.00000   0.00001   0.00001   1.98720
   A46        1.00903   0.00000   0.00002   0.00001   0.00002   1.00905
   A47        1.30061  -0.00001  -0.00008  -0.00003  -0.00011   1.30050
   A48        2.00587   0.00000   0.00019  -0.00008   0.00010   2.00597
   A49        2.75194   0.00000  -0.00010  -0.00031  -0.00038   2.75156
   A50        1.65288  -0.00001  -0.00036   0.00014  -0.00021   1.65266
   A51        1.40599   0.00000   0.00001   0.00003   0.00004   1.40602
   A52        1.71482   0.00000  -0.00009  -0.00003  -0.00012   1.71470
   A53        3.03886   0.00000  -0.00164  -0.00015  -0.00180   3.03707
   A54        1.73699  -0.00001  -0.00083   0.00005  -0.00077   1.73622
   A55        2.81444  -0.00002  -0.00096  -0.00031  -0.00126   2.81318
   A56        1.79671   0.00000   0.00070  -0.00023   0.00047   1.79718
   A57        1.69839   0.00001   0.00080   0.00001   0.00080   1.69919
   A58        1.47055   0.00001   0.00052  -0.00025   0.00027   1.47082
   A59        1.44198   0.00001   0.00101  -0.00009   0.00091   1.44289
   A60        1.51576   0.00000  -0.00034   0.00038   0.00004   1.51580
   A61        1.75652   0.00001   0.00025   0.00032   0.00057   1.75708
   A62        1.31686   0.00000  -0.00079  -0.00038  -0.00116   1.31570
   A63        2.89149   0.00000  -0.00027  -0.00019  -0.00045   2.89104
   A64        3.30648  -0.00001   0.00011  -0.00010  -0.00001   3.30647
   A65        3.56078   0.00000  -0.00064  -0.00063  -0.00127   3.55950
   A66        3.05378  -0.00001  -0.00128  -0.00027  -0.00155   3.05223
    D1       -3.10264   0.00001   0.00006   0.00066   0.00071  -3.10192
    D2       -0.95469   0.00000   0.00002   0.00063   0.00065  -0.95404
    D3        1.13368   0.00000   0.00008   0.00071   0.00079   1.13447
    D4        1.12501   0.00000   0.00009   0.00064   0.00074   1.12574
    D5       -3.01023   0.00000   0.00005   0.00062   0.00067  -3.00956
    D6       -0.92187   0.00000   0.00011   0.00070   0.00082  -0.92105
    D7       -1.00811   0.00000   0.00008   0.00066   0.00075  -1.00736
    D8        1.13984   0.00000   0.00004   0.00064   0.00068   1.14052
    D9       -3.05498   0.00000   0.00010   0.00072   0.00083  -3.05416
   D10        2.48980  -0.00003  -0.00042  -0.00011  -0.00053   2.48928
   D11       -0.69182  -0.00001  -0.00031  -0.00004  -0.00034  -0.69217
   D12        2.53570  -0.00001  -0.00030  -0.00019  -0.00049   2.53521
   D13        0.28401  -0.00002  -0.00040  -0.00010  -0.00050   0.28351
   D14       -2.89761   0.00000  -0.00029  -0.00004  -0.00032  -2.89793
   D15        0.32991   0.00000  -0.00028  -0.00019  -0.00047   0.32945
   D16       -1.69773  -0.00001  -0.00050  -0.00013  -0.00063  -1.69836
   D17        1.40383   0.00001  -0.00038  -0.00006  -0.00044   1.40338
   D18       -1.65183   0.00000  -0.00038  -0.00021  -0.00059  -1.65242
   D19       -0.58125   0.00002   0.00046   0.00041   0.00087  -0.58038
   D20        1.45486   0.00002   0.00041   0.00042   0.00082   1.45568
   D21       -2.69300   0.00002   0.00059   0.00035   0.00094  -2.69206
   D22        1.63709   0.00000   0.00033   0.00035   0.00068   1.63778
   D23       -2.60998   0.00000   0.00028   0.00036   0.00063  -2.60935
   D24       -0.47466   0.00000   0.00046   0.00029   0.00075  -0.47391
   D25       -2.69400   0.00000   0.00045   0.00033   0.00079  -2.69322
   D26       -0.65789   0.00000   0.00040   0.00034   0.00073  -0.65716
   D27        1.47743   0.00001   0.00058   0.00027   0.00086   1.47829
   D28        0.03617   0.00001  -0.00222  -0.00117  -0.00338   0.03279
   D29       -3.06598  -0.00001  -0.00233  -0.00124  -0.00356  -3.06954
   D30        0.04959  -0.00002   0.00010   0.00000   0.00010   0.04969
   D31       -3.13106   0.00000   0.00021   0.00006   0.00028  -3.13078
   D32        2.94150  -0.00001   0.00017   0.00051   0.00067   2.94217
   D33       -0.26729   0.00000   0.00025   0.00016   0.00041  -0.26688
   D34       -0.01087   0.00001   0.00027   0.00022   0.00049  -0.01038
   D35       -3.06465   0.00002   0.00155   0.00050   0.00204  -3.06261
   D36        0.31359   0.00002   0.00455   0.00042   0.00497   0.31856
   D37        1.40275   0.00002   0.00141   0.00008   0.00149   1.40424
   D38        3.09349  -0.00001   0.00019  -0.00030  -0.00010   3.09339
   D39       -2.93328   0.00000   0.00021  -0.00023  -0.00002  -2.93330
   D40        0.29613   0.00001   0.00149   0.00004   0.00153   0.29766
   D41       -2.60882   0.00001   0.00450  -0.00003   0.00446  -2.60435
   D42       -1.51966   0.00001   0.00136  -0.00037   0.00099  -1.51867
   D43       -0.14439   0.00002   0.00266   0.00136   0.00402  -0.14037
   D44       -3.02256   0.00001   0.00200   0.00080   0.00280  -3.01975
   D45        0.28804  -0.00001  -0.00027  -0.00017  -0.00043   0.28761
   D46        0.41940   0.00000  -0.00030  -0.00027  -0.00058   0.41882
   D47        1.54888   0.00001   0.00190   0.00008   0.00199   1.55088
   D48       -2.63800   0.00000   0.00124   0.00007   0.00132  -2.63668
   D49       -1.29968   0.00001   0.00065  -0.00033   0.00032  -1.29936
   D50       -1.82576  -0.00001  -0.00017  -0.00026  -0.00042  -1.82618
   D51       -1.69440   0.00000  -0.00021  -0.00036  -0.00057  -1.69497
   D52       -0.56491   0.00001   0.00200   0.00000   0.00200  -0.56291
   D53        1.53139   0.00000   0.00134  -0.00001   0.00133   1.53272
   D54        2.86971   0.00001   0.00075  -0.00042   0.00033   2.87004
   D55        1.11749   0.00000   0.00039  -0.00006   0.00033   1.11782
   D56       -3.09786   0.00000   0.00028   0.00007   0.00034  -3.09752
   D57       -1.01548   0.00000   0.00037   0.00001   0.00038  -1.01509
   D58       -0.97657   0.00000   0.00042  -0.00003   0.00039  -0.97618
   D59        1.09127   0.00001   0.00031   0.00009   0.00040   1.09167
   D60       -3.10953   0.00001   0.00040   0.00004   0.00044  -3.10909
   D61       -3.09099   0.00000   0.00042  -0.00005   0.00037  -3.09063
   D62       -1.02316   0.00000   0.00031   0.00007   0.00038  -1.02278
   D63        1.05923   0.00001   0.00040   0.00002   0.00042   1.05965
   D64       -0.49039   0.00001  -0.00138   0.00115  -0.00022  -0.49061
   D65       -2.58614  -0.00001  -0.00128   0.00101  -0.00027  -2.58641
   D66        1.63139   0.00000  -0.00138   0.00110  -0.00028   1.63112
   D67       -2.53520   0.00002  -0.00140   0.00114  -0.00026  -2.53546
   D68        1.65224   0.00000  -0.00130   0.00100  -0.00031   1.65193
   D69       -0.41342   0.00001  -0.00140   0.00109  -0.00031  -0.41373
   D70        2.11855   0.00000   0.00025  -0.00021   0.00003   2.11859
   D71       -2.08093   0.00000   0.00022  -0.00019   0.00003  -2.08090
   D72       -0.07944   0.00001  -0.00014   0.00007  -0.00007  -0.07951
   D73        3.09489   0.00001  -0.00005  -0.00005  -0.00011   3.09479
   D74        2.72852   0.00000   0.00062   0.00047   0.00110   2.72962
   D75        1.63383   0.00000  -0.00088   0.00038  -0.00052   1.63331
   D76       -0.50239   0.00000  -0.00051   0.00044  -0.00007  -0.50246
   D77       -1.80358  -0.00001   0.00039   0.00078   0.00117  -1.80241
   D78       -1.80776   0.00001   0.00084  -0.00074   0.00010  -1.80766
   D79        1.30079   0.00002   0.00076  -0.00062   0.00014   1.30092
   D80        0.29943   0.00000   0.00070  -0.00065   0.00005   0.29949
   D81       -2.87521   0.00000   0.00061  -0.00052   0.00009  -2.87512
   D82        2.38545   0.00000   0.00078  -0.00073   0.00005   2.38551
   D83       -0.78919   0.00000   0.00070  -0.00060   0.00009  -0.78910
   D84       -2.06394   0.00000  -0.00190  -0.00066  -0.00257  -2.06651
   D85        2.51676   0.00001   0.00494   0.00315   0.00810   2.52487
   D86       -1.56723   0.00002   0.00174  -0.00047   0.00126  -1.56597
   D87       -1.75002   0.00002   0.00220  -0.00047   0.00174  -1.74829
   D88        1.29222   0.00000   0.00080  -0.00073   0.00007   1.29229
   D89        3.06985   0.00001   0.00124  -0.00046   0.00078   3.07063
   D90       -3.09450   0.00000  -0.00015   0.00021   0.00006  -3.09443
   D91        0.07921   0.00000  -0.00006   0.00009   0.00003   0.07924
         Item               Value     Threshold  Converged?
 Maximum Force            0.000034     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.006060     0.001800     NO 
 RMS     Displacement     0.001537     0.001200     NO 
 Predicted change in Energy=-5.298983D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 09:09:44 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.955901    4.915853    1.229608
      2          6           0       -9.220505    4.397383    0.001086
      3          1           0      -10.709110    4.191948    1.519795
      4          1           0      -10.477767    5.846150    1.026294
      5          1           0       -9.277950    5.068065    2.064189
      6          6           0       -8.095974    5.292926   -0.482402
      7          8           0       -7.060883    4.822371   -0.924140
      8          8           0       -8.239664    6.586479   -0.472964
      9          1           0       -9.074984    6.880132   -0.102437
     10          7           0       -8.650563    3.054103    0.188673
     11          1           0       -9.908930    4.340028   -0.840235
     12          1           0       -8.358868    2.931733    1.150028
     13          1           0       -9.360621    2.357116    0.016018
     14          1           0       -4.880839   -0.309479    1.088695
     15          1           0       -6.926425    0.445470    0.128413
     16          6           0       -4.491433    0.555572    0.562904
     17          7           0       -6.575144    0.828967   -0.737087
     18          1           0       -4.722902    1.449452    1.133646
     19          8           0       -5.175468    2.816735   -1.763453
     20          6           0       -5.122585    0.617999   -0.827782
     21          1           0       -3.414082    0.451226    0.502850
     22          1           0       -7.052533    0.337372   -1.480834
     23          6           0       -4.546984    1.783390   -1.603859
     24          8           0       -3.340068    1.704363   -2.085220
     25          1           0       -4.903971   -0.300752   -1.365382
     26          1           0       -2.925562    0.847829   -1.955749
     27         29           0       -7.055111    2.805344   -1.056762
     28         17           0       -8.316792    2.534977   -3.131182
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522788   0.000000
     3  H    1.084237   2.136498   0.000000
     4  H    1.085878   2.175013   1.741679   0.000000
     5  H    1.085962   2.170140   1.764133   1.766976   0.000000
     6  C    2.555874   1.516684   3.471229   2.873179   2.816515
     7  O    3.609501   2.387599   4.436194   4.065392   3.729057
     8  O    2.938574   2.445183   3.975303   2.793738   3.133811
     9  H    2.531552   2.489164   3.539540   2.076284   2.831794
    10  N    2.500713   1.471198   2.702627   3.440321   2.822626
    11  H    2.148961   1.088595   2.496390   2.464936   3.060042
    12  H    2.548250   2.051978   2.692305   3.605394   2.498863
    13  H    2.893837   2.045127   2.728805   3.800267   3.398688
    14  H    7.285616   6.493854   7.376817   8.319931   7.014567
    15  H    5.511323   4.571283   5.502795   6.525762   5.535818
    16  C    7.022603   6.118764   7.266249   8.002570   6.747383
    17  N    5.656858   4.502935   5.787299   6.596370   5.755194
    18  H    6.277692   5.495582   6.595838   7.242992   5.891411
    19  O    6.018077   4.687683   6.579675   6.713748   6.045634
    20  C    6.787146   5.635931   7.035162   7.710326   6.740448
    21  H    7.953394   7.038358   8.261030   8.903642   7.624823
    22  H    6.061231   4.835274   6.101810   6.954462   6.316575
    23  C    6.862743   5.590224   7.316431   7.654927   6.828302
    24  O    8.066660   6.795923   8.572456   8.819448   7.986897
    25  H    7.711610   6.524735   7.887220   8.635491   7.727731
    26  H    8.724734   7.486978   9.156755   9.534757   8.621086
    27  Cu   4.253977   2.888349   4.681135   5.029930   4.449860
    28  Cl   5.231801   3.754512   5.486377   5.737446   5.859372
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219823   0.000000
     8  O    1.301544   2.169139   0.000000
     9  H    1.903171   2.994359   0.959835   0.000000
    10  N    2.402132   2.625302   3.617221   3.860490   0.000000
    11  H    2.079151   2.889821   2.822743   2.773435   2.072617
    12  H    2.882563   3.092159   4.000685   4.203730   1.012060
    13  H    3.235233   3.500025   4.402631   4.533574   1.009842
    14  H    6.647734   5.927898   7.827817   8.408338   5.131719
    15  H    5.023820   4.503688   6.308585   6.787818   3.127499
    16  C    6.043831   5.197974   7.175938   7.839112   4.866320
    17  N    4.722787   4.027183   5.999111   6.577886   3.180507
    18  H    5.362975   4.590992   6.429452   7.068296   4.346769
    19  O    4.037569   2.877813   5.026493   5.871661   3.992922
    20  C    5.551150   4.630661   6.742761   7.440558   4.406179
    21  H    6.806827   5.868762   7.866371   8.587376   5.856143
    22  H    5.161700   4.519424   6.440219   6.985556   3.566732
    23  C    5.115646   4.002138   6.163155   6.980963   4.654809
    24  O    6.169720   4.991447   7.102145   7.975543   5.932432
    25  H    6.500597   5.576140   7.704362   8.399849   5.263752
    26  H    6.975872   5.827699   7.960555   8.811290   6.499371
    27  Cu   2.757054   2.021390   4.005118   4.646991   2.039229
    28  Cl   3.830285   3.417677   4.846312   5.350563   3.376734
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.889141   0.000000
    13  H    2.228397   1.618540   0.000000
    14  H    7.114800   4.754566   5.322576   0.000000
    15  H    5.000120   3.045833   3.097150   2.382543   0.000000
    16  C    6.755751   4.576888   5.220501   1.084622   2.475901
    17  N    4.842759   3.341332   3.265163   2.738650   1.009731
    18  H    6.256717   3.926534   4.856066   1.766579   2.621828
    19  O    5.057510   4.316901   4.570916   4.242024   3.502556
    20  C    6.063230   4.442818   4.658056   2.142788   2.048881
    21  H    7.688284   5.569800   6.263446   1.753072   3.532250
    22  H    4.958893   3.919012   3.412800   3.425952   1.617796
    23  C    5.989155   4.840769   5.111190   3.426573   3.233037
    24  O    7.186561   6.096034   6.410020   4.062421   4.398515
    25  H    6.845599   5.358410   5.369754   2.454201   2.622706
    26  H    7.887157   6.596160   6.897521   3.798829   4.529075
    27  Cu   3.247525   2.566258   2.582081   4.362633   2.643899
    28  Cl   3.322883   4.299761   3.320555   6.140363   4.113893
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.471148   0.000000
    18  H    1.085516   2.704707   0.000000
    19  O    3.315524   2.638891   3.235346   0.000000
    20  C    1.528482   1.470600   2.167547   2.390129   0.000000
    21  H    1.084058   3.416496   1.762774   3.719442   2.171952
    22  H    3.283856   1.011299   3.674154   3.122577   2.056679
    23  C    2.491081   2.403259   2.763403   1.219945   1.513851
    24  O    3.107720   3.612409   3.512593   2.170161   2.436945
    25  H    2.149829   2.112780   3.056328   3.154504   1.086696
    26  H    2.980097   3.847719   3.624465   2.995938   2.480330
    27  Cu   3.775875   2.058793   3.474986   2.008133   2.927724
    28  Cl   5.674300   3.416943   5.681827   3.437729   4.379888
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.145635   0.000000
    23  C    2.737946   2.895493   0.000000
    24  O    2.876445   4.002043   1.301768   0.000000
    25  H    2.505101   2.244293   2.127899   2.642810   0.000000
    26  H    2.537844   4.185451   1.904760   0.960327   2.362599
    27  Cu   4.607750   2.504142   2.763043   4.008919   3.790841
    28  Cl   6.448626   3.025139   4.136309   5.152838   4.775641
                   26         27         28
    26  H    0.000000
    27  Cu   4.657598   0.000000
    28  Cl   5.770049   2.442981   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 2.80D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.850692    1.460193   -0.600815
      2          6           0        2.749707    0.423143   -0.424057
      3          1           0        3.985086    1.653077   -1.659259
      4          1           0        4.805174    1.105469   -0.223631
      5          1           0        3.601377    2.393462   -0.104665
      6          6           0        2.419142    0.097748    1.019957
      7          8           0        1.270606   -0.115612    1.371112
      8          8           0        3.370608   -0.002185    1.902420
      9          1           0        4.243842    0.189285    1.553014
     10          7           0        1.487546    0.797704   -1.080622
     11          1           0        3.067406   -0.524733   -0.854914
     12          1           0        1.366238    1.802078   -1.052680
     13          1           0        1.524332    0.542752   -2.057058
     14          1           0       -3.319700    2.587331   -1.229496
     15          1           0       -1.494459    1.221845   -1.922644
     16          6           0       -3.136671    2.087573   -0.284431
     17          7           0       -1.658783    0.412696   -1.341410
     18          1           0       -2.280213    2.547749    0.198335
     19          8           0       -1.577070   -0.464723    1.145998
     20          6           0       -2.881977    0.603630   -0.547683
     21          1           0       -4.008594    2.232925    0.343108
     22          1           0       -1.762165   -0.372952   -1.969737
     23          6           0       -2.685145   -0.126733    0.763643
     24          8           0       -3.711841   -0.372522    1.525275
     25          1           0       -3.739227    0.175200   -1.060009
     26          1           0       -4.552477   -0.114647    1.139192
     27         29           0       -0.073581   -0.115479   -0.138584
     28         17           0        0.304882   -2.364455   -1.014385
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8297223      0.3125846      0.3018244
 Leave Link  202 at Tue Jul 27 09:09:44 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.3790051645 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2199
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.18D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     147
 GePol: Fraction of low-weight points (<1% of avg)   =       6.68%
 GePol: Cavity surface area                          =    297.163 Ang**2
 GePol: Cavity volume                                =    306.216 Ang**3
 Leave Link  301 at Tue Jul 27 09:09:44 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.12D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 09:09:44 2021, MaxMem=  4294967296 cpu:         6.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 09:09:44 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000996   -0.000060    0.000019 Ang=  -0.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Tue Jul 27 09:09:45 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14506803.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for    306.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.83D-15 for   1949    337.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.11D-15 for    455.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.40D-12 for   1712   1694.
 E= -2747.58478702018    
 DIIS: error= 1.28D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58478702018     IErMin= 1 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-05 BMatP= 3.13D-05
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=1.51D-02              OVMax= 4.32D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.60D-05    CP:  9.99D-01
 E= -2747.58479312832     Delta-E=       -0.000006108131 Rises=F Damp=F
 DIIS: error= 1.06D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58479312832     IErMin= 2 ErrMin= 1.06D-05
 ErrMax= 1.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-07 BMatP= 3.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-01 0.106D+01
 Coeff:     -0.610D-01 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.04D-06 MaxDP=5.28D-04 DE=-6.11D-06 OVMax= 1.50D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.06D-06    CP:  9.99D-01  1.07D+00
 E= -2747.58479338902     Delta-E=       -0.000000260708 Rises=F Damp=F
 DIIS: error= 3.02D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58479338902     IErMin= 3 ErrMin= 3.02D-06
 ErrMax= 3.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-08 BMatP= 4.43D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-01 0.107D+00 0.908D+00
 Coeff:     -0.151D-01 0.107D+00 0.908D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.44D-06 MaxDP=4.07D-04 DE=-2.61D-07 OVMax= 5.70D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.72D-06    CP:  9.99D-01  1.08D+00  9.06D-01
 E= -2747.58479341115     Delta-E=       -0.000000022132 Rises=F Damp=F
 DIIS: error= 2.96D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58479341115     IErMin= 4 ErrMin= 2.96D-06
 ErrMax= 2.96D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.22D-08 BMatP= 5.88D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-02-0.111D+00 0.484D+00 0.626D+00
 Coeff:      0.147D-02-0.111D+00 0.484D+00 0.626D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.53D-06 MaxDP=1.93D-04 DE=-2.21D-08 OVMax= 4.33D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.78D-07    CP:  9.99D-01  1.08D+00  1.03D+00  9.24D-01
 E= -2747.58479342599     Delta-E=       -0.000000014840 Rises=F Damp=F
 DIIS: error= 2.55D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58479342599     IErMin= 5 ErrMin= 2.55D-06
 ErrMax= 2.55D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 4.22D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-02-0.260D-01 0.335D-01 0.108D+00 0.884D+00
 Coeff:      0.109D-02-0.260D-01 0.335D-01 0.108D+00 0.884D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.73D-07 MaxDP=9.58D-05 DE=-1.48D-08 OVMax= 4.56D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.71D-07    CP:  9.99D-01  1.08D+00  1.07D+00  1.06D+00  1.52D+00
 E= -2747.58479343336     Delta-E=       -0.000000007361 Rises=F Damp=F
 DIIS: error= 2.38D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58479343336     IErMin= 6 ErrMin= 2.38D-06
 ErrMax= 2.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.17D-09 BMatP= 5.06D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.278D-03 0.457D-01-0.233D+00-0.267D+00 0.395D+00 0.106D+01
 Coeff:     -0.278D-03 0.457D-01-0.233D+00-0.267D+00 0.395D+00 0.106D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.31D-06 MaxDP=1.20D-04 DE=-7.36D-09 OVMax= 7.14D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.86D-07    CP:  9.99D-01  1.08D+00  1.09D+00  1.27D+00  2.58D+00
                    CP:  1.78D+00
 E= -2747.58479344351     Delta-E=       -0.000000010157 Rises=F Damp=F
 DIIS: error= 2.07D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58479344351     IErMin= 7 ErrMin= 2.07D-06
 ErrMax= 2.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-09 BMatP= 4.17D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.999D-03 0.302D-01-0.599D-01-0.124D+00-0.701D+00 0.137D+00
 Coeff-Com:  0.172D+01
 Coeff:     -0.999D-03 0.302D-01-0.599D-01-0.124D+00-0.701D+00 0.137D+00
 Coeff:      0.172D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=2.12D-04 DE=-1.02D-08 OVMax= 1.30D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.37D-06    CP:  9.99D-01  1.08D+00  1.10D+00  1.68D+00  3.00D+00
                    CP:  3.00D+00  1.92D+00
 E= -2747.58479345867     Delta-E=       -0.000000015159 Rises=F Damp=F
 DIIS: error= 1.54D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58479345867     IErMin= 8 ErrMin= 1.54D-06
 ErrMax= 1.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 3.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.161D-03-0.430D-01 0.264D+00 0.280D+00-0.805D+00-0.139D+01
 Coeff-Com:  0.869D+00 0.182D+01
 Coeff:     -0.161D-03-0.430D-01 0.264D+00 0.280D+00-0.805D+00-0.139D+01
 Coeff:      0.869D+00 0.182D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.08D-06 MaxDP=3.80D-04 DE=-1.52D-08 OVMax= 2.29D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.54D-06    CP:  9.99D-01  1.08D+00  1.16D+00  2.28D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00
 E= -2747.58479347539     Delta-E=       -0.000000016722 Rises=F Damp=F
 DIIS: error= 7.58D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58479347539     IErMin= 9 ErrMin= 7.58D-07
 ErrMax= 7.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 1.95D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.489D-03-0.495D-01 0.226D+00 0.273D+00-0.166D+00-0.107D+01
 Coeff-Com: -0.371D+00 0.126D+01 0.896D+00
 Coeff:      0.489D-03-0.495D-01 0.226D+00 0.273D+00-0.166D+00-0.107D+01
 Coeff:     -0.371D+00 0.126D+01 0.896D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.66D-06 MaxDP=2.47D-04 DE=-1.67D-08 OVMax= 1.51D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.82D-06    CP:  9.99D-01  1.07D+00  1.20D+00  2.68D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.99D+00
 E= -2747.58479347968     Delta-E=       -0.000000004286 Rises=F Damp=F
 DIIS: error= 1.47D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58479347968     IErMin=10 ErrMin= 1.47D-07
 ErrMax= 1.47D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-10 BMatP= 8.53D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.263D-03-0.137D-01 0.457D-01 0.662D-01 0.110D+00-0.200D+00
 Coeff-Com: -0.378D+00 0.205D+00 0.414D+00 0.750D+00
 Coeff:      0.263D-03-0.137D-01 0.457D-01 0.662D-01 0.110D+00-0.200D+00
 Coeff:     -0.378D+00 0.205D+00 0.414D+00 0.750D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.36D-07 MaxDP=5.74D-05 DE=-4.29D-09 OVMax= 3.40D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  9.99D-01  1.07D+00  1.21D+00  2.78D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.22D+00  1.20D+00
 E= -2747.58479347986     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 8.32D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58479347986     IErMin=11 ErrMin= 8.32D-08
 ErrMax= 8.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-11 BMatP= 1.25D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.167D-04 0.286D-02-0.189D-01-0.193D-01 0.619D-01 0.982D-01
 Coeff-Com: -0.708D-01-0.127D+00 0.140D-02 0.273D+00 0.799D+00
 Coeff:      0.167D-04 0.286D-02-0.189D-01-0.193D-01 0.619D-01 0.982D-01
 Coeff:     -0.708D-01-0.127D+00 0.140D-02 0.273D+00 0.799D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.12D-07 MaxDP=1.11D-05 DE=-1.86D-10 OVMax= 5.99D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.15D-08    CP:  9.99D-01  1.07D+00  1.21D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.24D+00  1.25D+00
                    CP:  1.04D+00
 E= -2747.58479347991     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 6.09D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2747.58479347991     IErMin=12 ErrMin= 6.09D-08
 ErrMax= 6.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-12 BMatP= 1.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.220D-04 0.236D-02-0.108D-01-0.131D-01 0.871D-02 0.501D-01
 Coeff-Com:  0.187D-01-0.626D-01-0.421D-01 0.598D-02 0.260D+00 0.783D+00
 Coeff:     -0.220D-04 0.236D-02-0.108D-01-0.131D-01 0.871D-02 0.501D-01
 Coeff:      0.187D-01-0.626D-01-0.421D-01 0.598D-02 0.260D+00 0.783D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.19D-08 MaxDP=3.51D-06 DE=-4.91D-11 OVMax= 1.46D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.00D-08    CP:  9.99D-01  1.07D+00  1.21D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.25D+00
                    CP:  1.05D+00  1.13D+00
 E= -2747.58479347995     Delta-E=       -0.000000000034 Rises=F Damp=F
 DIIS: error= 5.62D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58479347995     IErMin=13 ErrMin= 5.62D-08
 ErrMax= 5.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-12 BMatP= 4.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.398D-05-0.110D-02 0.697D-02 0.731D-02-0.207D-01-0.368D-01
 Coeff-Com:  0.234D-01 0.448D-01 0.354D-02-0.905D-01-0.277D+00-0.610D-01
 Coeff-Com:  0.140D+01
 Coeff:     -0.398D-05-0.110D-02 0.697D-02 0.731D-02-0.207D-01-0.368D-01
 Coeff:      0.234D-01 0.448D-01 0.354D-02-0.905D-01-0.277D+00-0.610D-01
 Coeff:      0.140D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.78D-08 MaxDP=3.04D-06 DE=-3.37D-11 OVMax= 2.54D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  9.99D-01  1.07D+00  1.21D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.26D+00
                    CP:  1.07D+00  1.56D+00  1.91D+00
 E= -2747.58479347989     Delta-E=        0.000000000055 Rises=F Damp=F
 DIIS: error= 4.62D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -2747.58479347995     IErMin=14 ErrMin= 4.62D-08
 ErrMax= 4.62D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.51D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04-0.258D-02 0.118D-01 0.144D-01-0.118D-01-0.540D-01
 Coeff-Com: -0.187D-01 0.703D-01 0.431D-01-0.116D-01-0.301D+00-0.849D+00
 Coeff-Com:  0.714D-01 0.204D+01
 Coeff:      0.230D-04-0.258D-02 0.118D-01 0.144D-01-0.118D-01-0.540D-01
 Coeff:     -0.187D-01 0.703D-01 0.431D-01-0.116D-01-0.301D+00-0.849D+00
 Coeff:      0.714D-01 0.204D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.04D-08 MaxDP=5.98D-06 DE= 5.55D-11 OVMax= 5.25D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  9.99D-01  1.07D+00  1.21D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.26D+00
                    CP:  1.15D+00  2.43D+00  3.00D+00  3.00D+00
 E= -2747.58479347985     Delta-E=        0.000000000037 Rises=F Damp=F
 DIIS: error= 2.57D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -2747.58479347995     IErMin=15 ErrMin= 2.57D-08
 ErrMax= 2.57D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-13 BMatP= 1.71D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04-0.258D-03-0.686D-04 0.692D-03 0.946D-02 0.387D-02
 Coeff-Com: -0.232D-01-0.327D-02 0.154D-01 0.553D-01 0.693D-01-0.314D+00
 Coeff-Com: -0.918D+00 0.859D+00 0.125D+01
 Coeff:      0.115D-04-0.258D-03-0.686D-04 0.692D-03 0.946D-02 0.387D-02
 Coeff:     -0.232D-01-0.327D-02 0.154D-01 0.553D-01 0.693D-01-0.314D+00
 Coeff:     -0.918D+00 0.859D+00 0.125D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=4.62D-06 DE= 3.73D-11 OVMax= 4.32D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.49D-08    CP:  9.99D-01  1.07D+00  1.21D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.27D+00
                    CP:  1.18D+00  3.00D+00  3.00D+00  3.00D+00  2.48D+00
 E= -2747.58479347990     Delta-E=       -0.000000000046 Rises=F Damp=F
 DIIS: error= 9.51D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -2747.58479347995     IErMin=16 ErrMin= 9.51D-09
 ErrMax= 9.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-13 BMatP= 7.28D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.272D-05 0.953D-03-0.512D-02-0.573D-02 0.109D-01 0.251D-01
 Coeff-Com: -0.576D-02-0.324D-01-0.843D-02 0.380D-01 0.172D+00 0.167D+00
 Coeff-Com: -0.579D+00-0.338D+00 0.729D+00 0.832D+00
 Coeff:     -0.272D-05 0.953D-03-0.512D-02-0.573D-02 0.109D-01 0.251D-01
 Coeff:     -0.576D-02-0.324D-01-0.843D-02 0.380D-01 0.172D+00 0.167D+00
 Coeff:     -0.579D+00-0.338D+00 0.729D+00 0.832D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.10D-08 MaxDP=2.17D-06 DE=-4.64D-11 OVMax= 2.01D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.17D-09    CP:  9.99D-01  1.07D+00  1.21D+00  2.80D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.25D+00  1.27D+00
                    CP:  1.20D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.47D+00
 E= -2747.58479347991     Delta-E=       -0.000000000014 Rises=F Damp=F
 DIIS: error= 1.90D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -2747.58479347995     IErMin=17 ErrMin= 1.90D-09
 ErrMax= 1.90D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-14 BMatP= 2.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.237D-05 0.296D-03-0.139D-02-0.165D-02 0.155D-02 0.622D-02
 Coeff-Com:  0.168D-02-0.803D-02-0.466D-02 0.283D-02 0.362D-01 0.916D-01
 Coeff-Com: -0.235D-01-0.215D+00 0.135D-01 0.217D+00 0.884D+00
 Coeff:     -0.237D-05 0.296D-03-0.139D-02-0.165D-02 0.155D-02 0.622D-02
 Coeff:      0.168D-02-0.803D-02-0.466D-02 0.283D-02 0.362D-01 0.916D-01
 Coeff:     -0.235D-01-0.215D+00 0.135D-01 0.217D+00 0.884D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.51D-09 MaxDP=4.77D-07 DE=-1.36D-11 OVMax= 3.23D-07

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58479348     A.U. after   17 cycles
            NFock= 17  Conv=0.45D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739150456109D+03 PE=-9.649861886501D+03 EE= 2.591747631748D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 09:12:15 2021, MaxMem=  4294967296 cpu:      2380.7
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16839000D+03


 **** Warning!!: The largest beta MO coefficient is  0.17389911D+03

 Leave Link  801 at Tue Jul 27 09:12:15 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 09:12:16 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 09:12:16 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 09:16:38 2021, MaxMem=  4294967296 cpu:      4184.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.54D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 5.94D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-03 4.41D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-05 7.36D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 3.88D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-09 3.63D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D-11 2.19D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-13 1.88D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 4.25D-15 4.11D-09.
      1 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 4.72D-16 1.87D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   628 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 09:34:01 2021, MaxMem=  4294967296 cpu:     16681.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Tue Jul 27 09:34:10 2021, MaxMem=  4294967296 cpu:       137.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 09:34:10 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 09:37:39 2021, MaxMem=  4294967296 cpu:      3338.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.79856914D-01 5.92478844D+00-2.32757789D+00
 Polarizability= 1.82205516D+02-7.51296605D-01 1.42739578D+02
                -5.86270829D-01-3.61392292D+00 1.43170646D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000003843    0.000002364    0.000010768
      2        6           0.000002611   -0.000000457    0.000004818
      3        1           0.000001474   -0.000001237    0.000003934
      4        1           0.000006288   -0.000002300    0.000018629
      5        1           0.000006693   -0.000007428    0.000012284
      6        6           0.000002876    0.000003953    0.000008157
      7        8           0.000003745   -0.000000194    0.000012376
      8        8           0.000008471    0.000006466    0.000022336
      9        1           0.000005851    0.000002719    0.000016859
     10        7           0.000005057   -0.000000481    0.000001104
     11        1           0.000005392    0.000009578    0.000006609
     12        1          -0.000001534   -0.000005840   -0.000000274
     13        1          -0.000000769    0.000005907   -0.000005836
     14        1          -0.000009494   -0.000013035   -0.000015882
     15        1          -0.000006323   -0.000004107   -0.000013135
     16        6          -0.000006441   -0.000011718   -0.000010546
     17        7          -0.000005532    0.000002443   -0.000009542
     18        1          -0.000005789   -0.000018068   -0.000005046
     19        8           0.000001356    0.000005346    0.000002872
     20        6          -0.000004631   -0.000002267   -0.000010393
     21        1          -0.000007269   -0.000013731   -0.000006686
     22        1          -0.000006113    0.000006491   -0.000015968
     23        6          -0.000000243    0.000003734   -0.000001544
     24        8           0.000000938    0.000002505   -0.000001659
     25        1          -0.000005148    0.000000685   -0.000015221
     26        1          -0.000002799   -0.000000799   -0.000006501
     27       29           0.000003137    0.000008184   -0.000001082
     28       17           0.000004356    0.000021289   -0.000001430
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000022336 RMS     0.000008127
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 09:37:39 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000009077 RMS     0.000002258
 Search for a local minimum.
 Step number  37 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22578D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.68D-07 DEPred=-5.30D-07 R=-1.07D+00
 Trust test=-1.07D+00 RLast= 1.50D-02 DXMaxT set to 1.13D-01
 ITU= -1  1 -1  0  0 -1  0  0  0 -1  0 -1  1  1  1  1  1  0 -1  1
 ITU=  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---    0.00062   0.00072   0.00153   0.00229   0.00262
     Eigenvalues ---    0.00290   0.00317   0.00329   0.00562   0.00943
     Eigenvalues ---    0.01056   0.01117   0.01223   0.01350   0.01650
     Eigenvalues ---    0.01939   0.02379   0.02510   0.02857   0.03042
     Eigenvalues ---    0.03143   0.03869   0.03922   0.04309   0.04462
     Eigenvalues ---    0.04621   0.04767   0.04800   0.04830   0.04902
     Eigenvalues ---    0.05010   0.05265   0.05424   0.06148   0.06302
     Eigenvalues ---    0.07541   0.09514   0.11881   0.12241   0.12342
     Eigenvalues ---    0.12719   0.13366   0.13437   0.14573   0.14787
     Eigenvalues ---    0.16734   0.16895   0.16953   0.17333   0.17341
     Eigenvalues ---    0.19133   0.19391   0.21763   0.24137   0.24489
     Eigenvalues ---    0.28526   0.29220   0.31283   0.32618   0.32911
     Eigenvalues ---    0.35792   0.36089   0.36140   0.36324   0.36333
     Eigenvalues ---    0.36471   0.37017   0.37074   0.38299   0.44569
     Eigenvalues ---    0.47205   0.47937   0.48753   0.51687   0.55807
     Eigenvalues ---    0.55916   0.67840   0.83388
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-4.26474560D-09.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC=  2.77D-06 SmlDif=  1.00D-05
 RMS Error=  0.1834553370D-04 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.42301   -0.33548   -0.02110   -0.06397   -0.00246
 Iteration  1 RMS(Cart)=  0.00048760 RMS(Int)=  0.00000182
 Iteration  2 RMS(Cart)=  0.00000049 RMS(Int)=  0.00000151
 ITry= 1 IFail=0 DXMaxC= 1.80D-03 DCOld= 1.00D+10 DXMaxT= 1.13D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87765   0.00000   0.00002   0.00000   0.00002   2.87767
    R2        2.04891   0.00000   0.00000   0.00000   0.00000   2.04891
    R3        2.05201   0.00000   0.00000   0.00000   0.00000   2.05201
    R4        2.05217   0.00000   0.00000   0.00000   0.00001   2.05218
    R5        2.86612   0.00000  -0.00002   0.00000  -0.00001   2.86610
    R6        2.78016   0.00000   0.00000   0.00000   0.00000   2.78016
    R7        2.05715   0.00000  -0.00001   0.00000  -0.00001   2.05714
    R8        2.30513   0.00000   0.00000   0.00001   0.00000   2.30513
    R9        2.45956   0.00000   0.00000   0.00000   0.00000   2.45956
   R10        5.21008   0.00000  -0.00009  -0.00002  -0.00011   5.20997
   R11        5.43828   0.00000  -0.00005   0.00006   0.00002   5.43830
   R12        3.81987   0.00000  -0.00021   0.00000  -0.00020   3.81967
   R13        1.81382   0.00000   0.00000   0.00000   0.00000   1.81383
   R14        1.91252   0.00000   0.00000   0.00000   0.00000   1.91251
   R15        1.90833   0.00000   0.00000   0.00000   0.00000   1.90832
   R16        3.85358   0.00000   0.00011  -0.00002   0.00009   3.85368
   R17        4.87943   0.00000   0.00011  -0.00001   0.00010   4.87952
   R18        2.04964   0.00000   0.00000   0.00000   0.00000   2.04964
   R19        1.90811   0.00000   0.00000   0.00000   0.00000   1.90812
   R20        2.05133   0.00000   0.00000   0.00000  -0.00001   2.05132
   R21        2.88841   0.00000   0.00000   0.00000   0.00000   2.88841
   R22        2.04857   0.00000   0.00000   0.00000   0.00000   2.04857
   R23        2.77903   0.00000   0.00001   0.00000   0.00001   2.77904
   R24        1.91108   0.00000   0.00001   0.00000   0.00001   1.91108
   R25        2.30536   0.00000   0.00000   0.00000   0.00000   2.30536
   R26        3.79482   0.00000   0.00008  -0.00004   0.00003   3.79485
   R27        2.86076   0.00001   0.00001   0.00000   0.00001   2.86078
   R28        2.05356   0.00000   0.00000   0.00000   0.00000   2.05356
   R29        4.73214   0.00000  -0.00020   0.00001  -0.00019   4.73195
   R30        2.45999   0.00000   0.00001   0.00000   0.00001   2.45999
   R31        1.81475   0.00000   0.00000   0.00000   0.00000   1.81476
   R32        4.61656   0.00000   0.00006   0.00004   0.00010   4.61666
    A1        1.90084   0.00000   0.00000   0.00000   0.00000   1.90084
    A2        1.95275   0.00001  -0.00001   0.00001   0.00000   1.95275
    A3        1.94577   0.00000   0.00000  -0.00001  -0.00001   1.94575
    A4        1.86320   0.00000   0.00000   0.00000   0.00000   1.86320
    A5        1.89819   0.00000   0.00001   0.00000   0.00001   1.89820
    A6        1.90058   0.00000   0.00000   0.00000   0.00000   1.90058
    A7        1.99786   0.00000  -0.00006  -0.00002  -0.00008   1.99778
    A8        1.97696   0.00000   0.00002  -0.00001   0.00001   1.97697
    A9        1.91351   0.00000   0.00000   0.00001   0.00001   1.91352
   A10        1.86767   0.00000   0.00002   0.00000   0.00001   1.86768
   A11        1.82722   0.00000   0.00001   0.00001   0.00002   1.82724
   A12        1.87070   0.00000   0.00003   0.00001   0.00004   1.87074
   A13        2.11393   0.00000   0.00002   0.00000   0.00002   2.11395
   A14        2.09748   0.00000   0.00000  -0.00001  -0.00002   2.09746
   A15        1.38327   0.00000   0.00008  -0.00001   0.00007   1.38334
   A16        2.07110   0.00000  -0.00001   0.00001   0.00000   2.07111
   A17        2.79317   0.00000  -0.00007   0.00002  -0.00005   2.79311
   A18        2.76630   0.00000   0.00008  -0.00004   0.00004   2.76634
   A19        1.98552   0.00000  -0.00001  -0.00003  -0.00003   1.98549
   A20        1.92109   0.00000   0.00002  -0.00001   0.00001   1.92110
   A21        1.91345   0.00000  -0.00001   0.00000  -0.00001   1.91344
   A22        1.91410   0.00000   0.00002  -0.00002   0.00001   1.91411
   A23        1.85627   0.00000  -0.00001   0.00000  -0.00001   1.85626
   A24        1.91760   0.00000  -0.00003   0.00002   0.00000   1.91760
   A25        1.90215   0.00000  -0.00001  -0.00001  -0.00002   1.90213
   A26        1.90222   0.00000  -0.00001   0.00000  -0.00001   1.90221
   A27        1.88272   0.00000   0.00000   0.00000   0.00000   1.88272
   A28        1.93553   0.00000   0.00000  -0.00001  -0.00001   1.93552
   A29        1.89685   0.00000  -0.00001   0.00000  -0.00001   1.89684
   A30        1.94325   0.00000   0.00003   0.00001   0.00004   1.94329
   A31        1.91985   0.00000  -0.00001  -0.00001  -0.00001   1.91983
   A32        1.85619   0.00000   0.00000   0.00000   0.00000   1.85620
   A33        1.92962   0.00000   0.00002   0.00001   0.00003   1.92965
   A34        2.01681   0.00000  -0.00003   0.00001  -0.00002   2.01678
   A35        1.93650  -0.00001  -0.00002  -0.00001  -0.00002   1.93648
   A36        1.91864   0.00001   0.00003   0.00001   0.00004   1.91868
   A37        1.90976   0.00000  -0.00001   0.00000  -0.00001   1.90975
   A38        1.87207   0.00000   0.00001   0.00001   0.00002   1.87209
   A39        1.92890   0.00000  -0.00001   0.00001   0.00000   1.92890
   A40        1.89731   0.00000  -0.00001  -0.00001  -0.00002   1.89729
   A41        0.92336   0.00000   0.00004   0.00001   0.00005   0.92341
   A42        2.12146   0.00000   0.00001   0.00001   0.00002   2.12148
   A43        2.07223   0.00000   0.00000   0.00000   0.00000   2.07223
   A44        2.08903   0.00000  -0.00001  -0.00001  -0.00002   2.08902
   A45        1.98720   0.00000   0.00000   0.00000   0.00000   1.98720
   A46        1.00905   0.00000   0.00001   0.00000   0.00002   1.00907
   A47        1.30050   0.00000  -0.00003   0.00001  -0.00002   1.30048
   A48        2.00597   0.00000   0.00001   0.00004   0.00005   2.00602
   A49        2.75156   0.00000  -0.00014  -0.00011  -0.00026   2.75130
   A50        1.65266   0.00000  -0.00003  -0.00007  -0.00010   1.65256
   A51        1.40602   0.00000   0.00002   0.00000   0.00002   1.40604
   A52        1.71470   0.00000  -0.00003   0.00001  -0.00002   1.71468
   A53        3.03707   0.00000  -0.00047   0.00000  -0.00048   3.03659
   A54        1.73622   0.00000  -0.00018  -0.00003  -0.00021   1.73601
   A55        2.81318   0.00000  -0.00036   0.00006  -0.00029   2.81288
   A56        1.79718   0.00000   0.00008  -0.00008  -0.00001   1.79718
   A57        1.69919   0.00000   0.00019  -0.00004   0.00015   1.69934
   A58        1.47082   0.00000   0.00003  -0.00010  -0.00007   1.47075
   A59        1.44289   0.00000   0.00019  -0.00002   0.00017   1.44306
   A60        1.51580   0.00000   0.00008   0.00005   0.00013   1.51593
   A61        1.75708   0.00000   0.00020  -0.00002   0.00018   1.75726
   A62        1.31570   0.00000  -0.00036  -0.00002  -0.00038   1.31532
   A63        2.89104   0.00000  -0.00013  -0.00005  -0.00019   2.89086
   A64        3.30647   0.00000  -0.00003   0.00005   0.00003   3.30649
   A65        3.55950   0.00000  -0.00043  -0.00013  -0.00055   3.55895
   A66        3.05223   0.00000  -0.00041   0.00005  -0.00036   3.05186
    D1       -3.10192   0.00000   0.00029  -0.00003   0.00026  -3.10166
    D2       -0.95404   0.00000   0.00027  -0.00005   0.00022  -0.95382
    D3        1.13447   0.00000   0.00032  -0.00004   0.00028   1.13475
    D4        1.12574   0.00000   0.00030  -0.00004   0.00026   1.12600
    D5       -3.00956   0.00000   0.00028  -0.00006   0.00022  -3.00934
    D6       -0.92105   0.00000   0.00032  -0.00005   0.00028  -0.92077
    D7       -1.00736   0.00000   0.00030  -0.00003   0.00027  -1.00710
    D8        1.14052   0.00000   0.00029  -0.00006   0.00023   1.14075
    D9       -3.05416   0.00000   0.00033  -0.00004   0.00029  -3.05387
   D10        2.48928  -0.00001  -0.00022  -0.00003  -0.00025   2.48903
   D11       -0.69217   0.00000  -0.00017  -0.00002  -0.00019  -0.69236
   D12        2.53521   0.00000  -0.00020   0.00001  -0.00019   2.53502
   D13        0.28351   0.00000  -0.00021   0.00000  -0.00021   0.28330
   D14       -2.89793   0.00000  -0.00016   0.00000  -0.00016  -2.89809
   D15        0.32945   0.00000  -0.00018   0.00003  -0.00015   0.32930
   D16       -1.69836   0.00000  -0.00025  -0.00002  -0.00027  -1.69863
   D17        1.40338   0.00000  -0.00020  -0.00001  -0.00021   1.40317
   D18       -1.65242   0.00000  -0.00023   0.00002  -0.00020  -1.65263
   D19       -0.58038   0.00000   0.00034  -0.00001   0.00033  -0.58005
   D20        1.45568   0.00000   0.00033  -0.00001   0.00032   1.45600
   D21       -2.69206   0.00000   0.00035  -0.00002   0.00033  -2.69173
   D22        1.63778   0.00000   0.00028  -0.00004   0.00024   1.63802
   D23       -2.60935   0.00000   0.00027  -0.00004   0.00023  -2.60912
   D24       -0.47391   0.00000   0.00029  -0.00005   0.00024  -0.47367
   D25       -2.69322   0.00000   0.00031  -0.00002   0.00029  -2.69293
   D26       -0.65716   0.00000   0.00030  -0.00003   0.00027  -0.65689
   D27        1.47829   0.00000   0.00032  -0.00003   0.00028   1.47857
   D28        0.03279   0.00000  -0.00096   0.00028  -0.00067   0.03211
   D29       -3.06954   0.00000  -0.00101   0.00028  -0.00073  -3.07027
   D30        0.04969  -0.00001   0.00002  -0.00010  -0.00009   0.04961
   D31       -3.13078   0.00000   0.00007  -0.00010  -0.00003  -3.13081
   D32        2.94217   0.00000   0.00014  -0.00021  -0.00007   2.94210
   D33       -0.26688   0.00000   0.00016  -0.00003   0.00013  -0.26675
   D34       -0.01038   0.00000   0.00020  -0.00003   0.00017  -0.01022
   D35       -3.06261   0.00000   0.00061  -0.00008   0.00053  -3.06208
   D36        0.31856   0.00000   0.00134   0.00008   0.00143   0.31999
   D37        1.40424   0.00000   0.00040  -0.00003   0.00037   1.40461
   D38        3.09339   0.00000   0.00005   0.00007   0.00012   3.09351
   D39       -2.93330   0.00000   0.00009   0.00006   0.00015  -2.93314
   D40        0.29766   0.00000   0.00050   0.00001   0.00052   0.29818
   D41       -2.60435   0.00000   0.00123   0.00018   0.00141  -2.60294
   D42       -1.51867   0.00000   0.00029   0.00006   0.00036  -1.51832
   D43       -0.14037   0.00000   0.00119  -0.00027   0.00092  -0.13945
   D44       -3.01975   0.00000   0.00079  -0.00039   0.00040  -3.01935
   D45        0.28761   0.00000  -0.00017   0.00003  -0.00014   0.28747
   D46        0.41882   0.00000  -0.00022   0.00006  -0.00016   0.41866
   D47        1.55088   0.00000   0.00047   0.00009   0.00056   1.55143
   D48       -2.63668   0.00000   0.00031   0.00012   0.00043  -2.63625
   D49       -1.29936   0.00000  -0.00001   0.00008   0.00007  -1.29929
   D50       -1.82618   0.00000  -0.00018   0.00004  -0.00015  -1.82633
   D51       -1.69497   0.00000  -0.00024   0.00007  -0.00017  -1.69514
   D52       -0.56291   0.00000   0.00045   0.00010   0.00054  -0.56237
   D53        1.53272   0.00000   0.00029   0.00013   0.00042   1.53314
   D54        2.87004   0.00000  -0.00003   0.00009   0.00006   2.87010
   D55        1.11782   0.00000   0.00005   0.00009   0.00014   1.11796
   D56       -3.09752   0.00000   0.00007   0.00010   0.00017  -3.09734
   D57       -1.01509   0.00000   0.00007   0.00009   0.00016  -1.01493
   D58       -0.97618   0.00000   0.00007   0.00011   0.00017  -0.97601
   D59        1.09167   0.00000   0.00009   0.00011   0.00020   1.09188
   D60       -3.10909   0.00000   0.00009   0.00010   0.00020  -3.10889
   D61       -3.09063   0.00000   0.00006   0.00010   0.00016  -3.09047
   D62       -1.02278   0.00000   0.00008   0.00011   0.00019  -1.02259
   D63        1.05965   0.00000   0.00008   0.00010   0.00018   1.05983
   D64       -0.49061   0.00000   0.00015   0.00011   0.00026  -0.49035
   D65       -2.58641   0.00000   0.00011   0.00010   0.00021  -2.58620
   D66        1.63112   0.00000   0.00012   0.00011   0.00023   1.63135
   D67       -2.53546   0.00001   0.00014   0.00011   0.00024  -2.53521
   D68        1.65193   0.00000   0.00010   0.00010   0.00020   1.65213
   D69       -0.41373   0.00000   0.00011   0.00010   0.00022  -0.41351
   D70        2.11859   0.00000  -0.00003   0.00000  -0.00003   2.11856
   D71       -2.08090   0.00000  -0.00002  -0.00001  -0.00003  -2.08092
   D72       -0.07951   0.00000  -0.00001  -0.00006  -0.00007  -0.07958
   D73        3.09479   0.00000  -0.00004  -0.00007  -0.00011   3.09468
   D74        2.72962   0.00000   0.00037   0.00019   0.00056   2.73017
   D75        1.63331   0.00000  -0.00005   0.00011   0.00007   1.63338
   D76       -0.50246   0.00000   0.00006   0.00011   0.00017  -0.50229
   D77       -1.80241   0.00000   0.00043   0.00012   0.00055  -1.80186
   D78       -1.80766   0.00000  -0.00011  -0.00003  -0.00013  -1.80779
   D79        1.30092   0.00000  -0.00008  -0.00002  -0.00009   1.30083
   D80        0.29949   0.00000  -0.00010  -0.00003  -0.00013   0.29936
   D81       -2.87512   0.00000  -0.00007  -0.00002  -0.00009  -2.87520
   D82        2.38551   0.00000  -0.00011  -0.00002  -0.00014   2.38537
   D83       -0.78910   0.00000  -0.00008  -0.00001  -0.00009  -0.78919
   D84       -2.06651   0.00000  -0.00077  -0.00024  -0.00101  -2.06752
   D85        2.52487   0.00000   0.00251   0.00075   0.00325   2.52812
   D86       -1.56597   0.00000   0.00022  -0.00016   0.00006  -1.56591
   D87       -1.74829   0.00000   0.00033  -0.00013   0.00020  -1.74808
   D88        1.29229   0.00000  -0.00011  -0.00010  -0.00021   1.29208
   D89        3.07063   0.00000   0.00011  -0.00013  -0.00002   3.07061
   D90       -3.09443   0.00000   0.00006   0.00004   0.00011  -3.09432
   D91        0.07924   0.00000   0.00003   0.00003   0.00007   0.07931
         Item               Value     Threshold  Converged?
 Maximum Force            0.000009     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.001801     0.001800     NO 
 RMS     Displacement     0.000488     0.001200     YES
 Predicted change in Energy=-2.653040D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Tue Jul 27 09:37:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.955632    4.916047    1.229837
      2          6           0       -9.220613    4.397341    0.001176
      3          1           0      -10.708467    4.192003    1.520650
      4          1           0      -10.477899    5.846089    1.026398
      5          1           0       -9.277340    5.068814    2.064044
      6          6           0       -8.096398    5.292971   -0.482865
      7          8           0       -7.061259    4.822519   -0.924603
      8          8           0       -8.240408    6.586491   -0.473848
      9          1           0       -9.075765    6.880033   -0.103310
     10          7           0       -8.650382    3.054204    0.188916
     11          1           0       -9.909320    4.339693   -0.839889
     12          1           0       -8.358585    2.932029    1.150265
     13          1           0       -9.360323    2.357060    0.016432
     14          1           0       -4.881081   -0.310398    1.088120
     15          1           0       -6.926491    0.445521    0.128139
     16          6           0       -4.491606    0.554920    0.562822
     17          7           0       -6.575127    0.829148   -0.737270
     18          1           0       -4.723185    1.448499    1.133982
     19          8           0       -5.175101    2.817121   -1.762845
     20          6           0       -5.122578    0.618041   -0.827915
     21          1           0       -3.414242    0.450627    0.502901
     22          1           0       -7.052552    0.337767   -1.481140
     23          6           0       -4.546738    1.783667   -1.603473
     24          8           0       -3.339744    1.704688   -2.084653
     25          1           0       -4.904028   -0.300512   -1.365880
     26          1           0       -2.925372    0.848046   -1.955469
     27         29           0       -7.054942    2.805564   -1.056637
     28         17           0       -8.316444    2.534759   -3.131171
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522799   0.000000
     3  H    1.084238   2.136510   0.000000
     4  H    1.085877   2.175022   1.741679   0.000000
     5  H    1.085965   2.170142   1.764143   1.766977   0.000000
     6  C    2.555811   1.516676   3.471182   2.873214   2.816312
     7  O    3.609398   2.387604   4.436095   4.065406   3.728764
     8  O    2.938524   2.445164   3.975287   2.793796   3.133603
     9  H    2.531539   2.489108   3.539557   2.076357   2.831708
    10  N    2.500730   1.471198   2.702558   3.440322   2.822735
    11  H    2.148975   1.088592   2.496516   2.464861   3.060040
    12  H    2.548179   2.051983   2.691963   3.605354   2.498990
    13  H    2.893987   2.045116   2.728953   3.800307   3.399002
    14  H    7.286074   6.494288   7.376797   8.320487   7.015372
    15  H    5.511355   4.571214   5.502596   6.525757   5.536159
    16  C    7.022815   6.119081   7.266029   8.002942   6.747752
    17  N    5.656860   4.502877   5.787184   6.596351   5.755352
    18  H    6.277864   5.495977   6.595448   7.243417   5.891691
    19  O    6.017899   4.687753   6.579497   6.713731   6.045127
    20  C    6.787166   5.635991   7.034993   7.710410   6.740538
    21  H    7.953502   7.038623   8.260716   8.903949   7.625007
    22  H    6.061181   4.835068   6.101770   6.954305   6.316709
    23  C    6.862622   5.590285   7.316224   7.654943   6.827991
    24  O    8.066514   6.796004   8.572224   8.819472   7.986493
    25  H    7.711611   6.524689   7.887095   8.635493   7.727865
    26  H    8.724641   7.487056   9.156529   9.534811   8.620839
    27  Cu   4.253952   2.888399   4.681118   5.029956   4.449719
    28  Cl   5.232195   3.754775   5.487046   5.737785   5.859609
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219824   0.000000
     8  O    1.301543   2.169140   0.000000
     9  H    1.903152   2.994348   0.959836   0.000000
    10  N    2.402137   2.625295   3.617234   3.860481   0.000000
    11  H    2.079157   2.889939   2.822650   2.773209   2.072642
    12  H    2.882690   3.092262   4.000850   4.203871   1.012059
    13  H    3.235178   3.499961   4.402576   4.533497   1.009840
    14  H    6.648609   5.928833   7.828914   8.409350   5.131934
    15  H    5.023921   4.503836   6.308746   6.787922   3.127415
    16  C    6.044594   5.198841   7.176911   7.839981   4.866379
    17  N    4.722786   4.027211   5.999129   6.577865   3.180468
    18  H    5.364021   4.592207   6.430780   7.069469   4.346759
    19  O    4.037593   2.877823   5.026507   5.871668   3.992888
    20  C    5.551364   4.630925   6.743043   7.440785   4.406159
    21  H    6.807541   5.869578   7.867322   8.588224   5.856139
    22  H    5.161416   4.519160   6.439890   6.985202   3.566676
    23  C    5.115766   4.002286   6.163308   6.981082   4.654762
    24  O    6.169867   4.991619   7.102338   7.975703   5.932384
    25  H    6.500615   5.576183   7.704412   8.399863   5.263714
    26  H    6.976061   5.827923   7.960814   8.811509   6.499328
    27  Cu   2.756998   2.021282   4.005045   4.646919   2.039277
    28  Cl   3.830103   3.417350   4.845997   5.350319   3.377028
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.889119   0.000000
    13  H    2.228344   1.618532   0.000000
    14  H    7.115036   4.755021   5.322354   0.000000
    15  H    4.999892   3.046040   3.096772   2.382577   0.000000
    16  C    6.756014   4.577037   5.220216   1.084622   2.475799
    17  N    4.842654   3.341499   3.264950   2.738686   1.009732
    18  H    6.257089   3.926482   4.855661   1.766566   2.621496
    19  O    5.057954   4.316710   4.570948   4.242148   3.502524
    20  C    6.063311   4.442914   4.657853   2.142781   2.048879
    21  H    7.688560   5.569827   6.263147   1.753071   3.532190
    22  H    4.958602   3.919210   3.412634   3.425857   1.617801
    23  C    5.989458   4.840659   5.111112   3.426597   3.233007
    24  O    7.186933   6.095886   6.409954   4.062362   4.398489
    25  H    6.845518   5.358570   5.369547   2.454127   2.622788
    26  H    7.887436   6.596088   6.897399   3.798714   4.529062
    27  Cu   3.247769   2.566300   2.582133   4.362897   2.643860
    28  Cl   3.323404   4.300034   3.320944   6.139955   4.113391
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.471133   0.000000
    18  H    1.085512   2.704601   0.000000
    19  O    3.315637   2.638923   3.235577   0.000000
    20  C    1.528483   1.470606   2.167537   2.390148   0.000000
    21  H    1.084057   3.416503   1.762766   3.719479   2.171983
    22  H    3.283806   1.011303   3.674036   3.122720   2.056710
    23  C    2.491123   2.403284   2.763536   1.219945   1.513858
    24  O    3.107713   3.612439   3.512713   2.170162   2.436943
    25  H    2.149825   2.112784   3.056314   3.154473   1.086697
    26  H    2.980067   3.847737   3.624553   2.995937   2.480321
    27  Cu   3.776075   2.058747   3.475274   2.008150   2.927730
    28  Cl   5.674040   3.416439   5.681813   3.438034   4.379449
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.145655   0.000000
    23  C    2.737947   2.895634   0.000000
    24  O    2.876397   4.002205   1.301771   0.000000
    25  H    2.505198   2.244291   2.127889   2.642810   0.000000
    26  H    2.537818   4.185569   1.904762   0.960327   2.362600
    27  Cu   4.607883   2.504043   2.763040   4.008920   3.790748
    28  Cl   6.448385   3.024368   4.136264   5.152840   4.774892
                   26         27         28
    26  H    0.000000
    27  Cu   4.657588   0.000000
    28  Cl   5.769829   2.443034   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 1.26D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.850534    1.461265   -0.599316
      2          6           0        2.749729    0.423782   -0.423887
      3          1           0        3.984655    1.655790   -1.657495
      4          1           0        4.805152    1.106101   -0.222896
      5          1           0        3.601193    2.393732   -0.101668
      6          6           0        2.419388    0.096472    1.019737
      7          8           0        1.270902   -0.117287    1.370817
      8          8           0        3.371004   -0.004639    1.901903
      9          1           0        4.244177    0.187222    1.552554
     10          7           0        1.487444    0.799020   -1.079828
     11          1           0        3.067564   -0.523467   -0.856012
     12          1           0        1.366109    1.803359   -1.050780
     13          1           0        1.524088    0.545137   -2.056546
     14          1           0       -3.320444    2.587586   -1.228078
     15          1           0       -1.494542    1.223125   -1.921621
     16          6           0       -3.137160    2.087482   -0.283246
     17          7           0       -1.658759    0.413543   -1.340959
     18          1           0       -2.280776    2.547706    0.199596
     19          8           0       -1.576946   -0.465251    1.145995
     20          6           0       -2.882039    0.603732   -0.547172
     21          1           0       -4.009041    2.232338    0.344465
     22          1           0       -1.761938   -0.371696   -1.969836
     23          6           0       -2.685071   -0.127242    0.763799
     24          8           0       -3.711738   -0.373600    1.525293
     25          1           0       -3.739147    0.175306   -1.059741
     26          1           0       -4.552420   -0.115747    1.139295
     27         29           0       -0.073541   -0.115249   -0.138504
     28         17           0        0.304657   -2.363467   -1.016509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8297728      0.3125701      0.3018192
 Leave Link  202 at Tue Jul 27 09:37:39 2021, MaxMem=  4294967296 cpu:         0.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   387 symmetry adapted cartesian basis functions of A   symmetry.
 There are   384 symmetry adapted basis functions of A   symmetry.
   384 basis functions,   669 primitive gaussians,   387 cartesian basis functions
    71 alpha electrons       70 beta electrons
       nuclear repulsion energy      1571.3767071197 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   28 NActive=   28 NUniq=   28 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   28.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      28
 GePol: Total number of spheres                      =      28
 GePol: Number of exposed spheres                    =      28 (100.00%)
 GePol: Number of points                             =    2198
 GePol: Average weight of points                     =       0.14
 GePol: Minimum weight of points                     =   0.45D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     145
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    297.161 Ang**2
 GePol: Cavity volume                                =    306.212 Ang**3
 Leave Link  301 at Tue Jul 27 09:37:39 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   384 RedAO= T EigKep=  1.42D-06  NBF=   384
 NBsUse=   383 1.00D-06 EigRej=  4.12D-07 NBFU=   383
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   383   383   383   383   383 MxSgAt=    28 MxSgA2=    28.
 Leave Link  302 at Tue Jul 27 09:37:40 2021, MaxMem=  4294967296 cpu:         6.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Tue Jul 27 09:37:40 2021, MaxMem=  4294967296 cpu:         0.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/gpfs/scratch/acf6/Gau-5886.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000447   -0.000024   -0.000007 Ang=  -0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 Leave Link  401 at Tue Jul 27 09:37:41 2021, MaxMem=  4294967296 cpu:         9.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      476945 IEndB=      476945 NGot=  4294967296 MDV=  4294657148
 LenX=  4294657148 LenY=  4294506938
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    14493612.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    636.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.10D-15 for   1847   1770.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for    149.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.35D-12 for   1711   1693.
 E= -2747.58479220431    
 DIIS: error= 5.45D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2747.58479220431     IErMin= 1 ErrMin= 5.45D-05
 ErrMax= 5.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.82D-06 BMatP= 4.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.443 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=3.16D-05 MaxDP=4.59D-03              OVMax= 1.36D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.20D-05    CP:  1.00D+00
 E= -2747.58479286152     Delta-E=       -0.000000657217 Rises=F Damp=F
 DIIS: error= 3.11D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2747.58479286152     IErMin= 2 ErrMin= 3.11D-06
 ErrMax= 3.11D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 4.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.402D-01 0.104D+01
 Coeff:     -0.402D-01 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.16D-06 MaxDP=3.35D-04 DE=-6.57D-07 OVMax= 4.54D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.00D+00  1.08D+00
 E= -2747.58479288844     Delta-E=       -0.000000026916 Rises=F Damp=F
 DIIS: error= 9.67D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2747.58479288844     IErMin= 3 ErrMin= 9.67D-07
 ErrMax= 9.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 4.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.109D-01 0.107D+00 0.904D+00
 Coeff:     -0.109D-01 0.107D+00 0.904D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.29D-07 MaxDP=8.38D-05 DE=-2.69D-08 OVMax= 1.64D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.23D-07    CP:  1.00D+00  1.09D+00  8.57D-01
 E= -2747.58479289046     Delta-E=       -0.000000002016 Rises=F Damp=F
 DIIS: error= 8.59D-07 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2747.58479289046     IErMin= 4 ErrMin= 8.59D-07
 ErrMax= 8.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-09 BMatP= 7.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.633D-03-0.118D+00 0.512D+00 0.606D+00
 Coeff:      0.633D-03-0.118D+00 0.512D+00 0.606D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.11D-07 MaxDP=3.41D-05 DE=-2.02D-09 OVMax= 1.08D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.87D-07    CP:  1.00D+00  1.09D+00  9.64D-01  9.10D-01
 E= -2747.58479289211     Delta-E=       -0.000000001651 Rises=F Damp=F
 DIIS: error= 6.38D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2747.58479289211     IErMin= 5 ErrMin= 6.38D-07
 ErrMax= 6.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-10 BMatP= 5.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.712D-03-0.411D-01 0.108D+00 0.175D+00 0.758D+00
 Coeff:      0.712D-03-0.411D-01 0.108D+00 0.175D+00 0.758D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.61D-07 MaxDP=5.72D-05 DE=-1.65D-09 OVMax= 1.04D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.97D-07    CP:  1.00D+00  1.09D+00  1.01D+00  9.97D-01  1.14D+00
 E= -2747.58479289249     Delta-E=       -0.000000000386 Rises=F Damp=F
 DIIS: error= 5.94D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2747.58479289249     IErMin= 6 ErrMin= 5.94D-07
 ErrMax= 5.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-10 BMatP= 4.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.189D-05 0.330D-01-0.167D+00-0.180D+00 0.278D+00 0.104D+01
 Coeff:      0.189D-05 0.330D-01-0.167D+00-0.180D+00 0.278D+00 0.104D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.29D-07 MaxDP=3.06D-05 DE=-3.86D-10 OVMax= 1.69D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.43D-07    CP:  1.00D+00  1.09D+00  1.02D+00  1.14D+00  1.83D+00
                    CP:  1.67D+00
 E= -2747.58479289319     Delta-E=       -0.000000000699 Rises=F Damp=F
 DIIS: error= 5.36D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2747.58479289319     IErMin= 7 ErrMin= 5.36D-07
 ErrMax= 5.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 3.02D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.419D-03 0.315D-01-0.951D-01-0.139D+00-0.395D+00 0.219D+00
 Coeff-Com:  0.138D+01
 Coeff:     -0.419D-03 0.315D-01-0.951D-01-0.139D+00-0.395D+00 0.219D+00
 Coeff:      0.138D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.47D-07 MaxDP=4.38D-05 DE=-6.99D-10 OVMax= 2.52D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.25D-07    CP:  1.00D+00  1.09D+00  1.02D+00  1.37D+00  2.70D+00
                    CP:  3.00D+00  1.54D+00
 E= -2747.58479289391     Delta-E=       -0.000000000719 Rises=F Damp=F
 DIIS: error= 4.30D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2747.58479289391     IErMin= 8 ErrMin= 4.30D-07
 ErrMax= 4.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 2.20D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.232D-03-0.236D-01 0.154D+00 0.147D+00-0.502D+00-0.122D+01
 Coeff-Com:  0.690D+00 0.176D+01
 Coeff:     -0.232D-03-0.236D-01 0.154D+00 0.147D+00-0.502D+00-0.122D+01
 Coeff:      0.690D+00 0.176D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.30D-07 MaxDP=8.44D-05 DE=-7.19D-10 OVMax= 4.78D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.06D-07    CP:  1.00D+00  1.09D+00  1.04D+00  1.74D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.33D+00
 E= -2747.58479289509     Delta-E=       -0.000000001181 Rises=F Damp=F
 DIIS: error= 2.92D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2747.58479289509     IErMin= 9 ErrMin= 2.92D-07
 ErrMax= 2.92D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-11 BMatP= 1.63D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.247D-03-0.558D-01 0.241D+00 0.280D+00-0.380D-01-0.135D+01
 Coeff-Com: -0.786D+00 0.152D+01 0.119D+01
 Coeff:      0.247D-03-0.558D-01 0.241D+00 0.280D+00-0.380D-01-0.135D+01
 Coeff:     -0.786D+00 0.152D+01 0.119D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.91D-07 MaxDP=1.02D-04 DE=-1.18D-09 OVMax= 5.85D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.59D-07    CP:  1.00D+00  1.09D+00  1.09D+00  2.20D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.40D+00
 E= -2747.58479289574     Delta-E=       -0.000000000652 Rises=F Damp=F
 DIIS: error= 6.80D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2747.58479289574     IErMin=10 ErrMin= 6.80D-08
 ErrMax= 6.80D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 9.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-03-0.161D-01 0.542D-01 0.721D-01 0.127D+00-0.218D+00
 Coeff-Com: -0.507D+00 0.155D+00 0.473D+00 0.860D+00
 Coeff:      0.160D-03-0.161D-01 0.542D-01 0.721D-01 0.127D+00-0.218D+00
 Coeff:     -0.507D+00 0.155D+00 0.473D+00 0.860D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.76D-07 MaxDP=2.81D-05 DE=-6.52D-10 OVMax= 1.61D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.43D-08    CP:  1.00D+00  1.09D+00  1.10D+00  2.32D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.33D+00
 E= -2747.58479289576     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2747.58479289576     IErMin=11 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 1.22D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.821D-05 0.356D-02-0.197D-01-0.205D-01 0.382D-01 0.135D+00
 Coeff-Com: -0.227D-01-0.174D+00-0.481D-01 0.239D+00 0.869D+00
 Coeff:      0.821D-05 0.356D-02-0.197D-01-0.205D-01 0.382D-01 0.135D+00
 Coeff:     -0.227D-01-0.174D+00-0.481D-01 0.239D+00 0.869D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.77D-08 MaxDP=4.45D-06 DE=-1.09D-11 OVMax= 2.54D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.16D-08    CP:  1.00D+00  1.09D+00  1.09D+00  2.35D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.39D+00
                    CP:  1.17D+00
 E= -2747.58479289573     Delta-E=        0.000000000030 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -2747.58479289576     IErMin=12 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-04 0.255D-02-0.109D-01-0.128D-01 0.165D-02 0.598D-01
 Coeff-Com:  0.388D-01-0.700D-01-0.546D-01-0.293D-02 0.279D+00 0.769D+00
 Coeff:     -0.113D-04 0.255D-02-0.109D-01-0.128D-01 0.165D-02 0.598D-01
 Coeff:      0.388D-01-0.700D-01-0.546D-01-0.293D-02 0.279D+00 0.769D+00
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-08 MaxDP=9.97D-07 DE= 3.00D-11 OVMax= 3.20D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.52D-09    CP:  1.00D+00  1.09D+00  1.10D+00  2.36D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.39D+00
                    CP:  1.17D+00  9.27D-01
 E= -2747.58479289584     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 1.09D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2747.58479289584     IErMin=13 ErrMin= 1.09D-08
 ErrMax= 1.09D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-13 BMatP= 2.73D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-05-0.572D-03 0.351D-02 0.345D-02-0.828D-02-0.261D-01
 Coeff-Com:  0.103D-01 0.321D-01 0.605D-02-0.558D-01-0.167D+00 0.762D-01
 Coeff-Com:  0.113D+01
 Coeff:     -0.295D-05-0.572D-03 0.351D-02 0.345D-02-0.828D-02-0.261D-01
 Coeff:      0.103D-01 0.321D-01 0.605D-02-0.558D-01-0.167D+00 0.762D-01
 Coeff:      0.113D+01
 Gap=     0.320 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.34D-09 MaxDP=6.41D-07 DE=-1.16D-10 OVMax= 2.98D-07

 Error on total polarization charges =  0.01501
 SCF Done:  E(UBHandHLYP) =  -2747.58479290     A.U. after   13 cycles
            NFock= 13  Conv=0.63D-08     -V/T= 2.0031
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7524 S= 0.5012
 <L.S>= 0.000000000000E+00
 KE= 2.739150464189D+03 PE=-9.649857387012D+03 EE= 2.591745422807D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7524,   after     0.7500
 Leave Link  502 at Tue Jul 27 09:39:37 2021, MaxMem=  4294967296 cpu:      1834.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   383
 NBasis=   384 NAE=    71 NBE=    70 NFC=     0 NFV=     0
 NROrb=    383 NOA=    71 NOB=    70 NVA=   312 NVB=   313

 **** Warning!!: The largest alpha MO coefficient is  0.16837803D+03


 **** Warning!!: The largest beta MO coefficient is  0.17389304D+03

 Leave Link  801 at Tue Jul 27 09:39:37 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    28.
 Will process     29 centers per pass.
 Leave Link 1101 at Tue Jul 27 09:39:37 2021, MaxMem=  4294967296 cpu:         6.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Tue Jul 27 09:39:37 2021, MaxMem=  4294967296 cpu:         0.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    28.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966968.
 G2DrvN: will do    29 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     273
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Tue Jul 27 09:43:59 2021, MaxMem=  4294967296 cpu:      4175.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294966246 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 880000000 NMat=  87 IRICut=     217 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=   87 NMatS0=     87 NMatT0=    0 NMatD0=   87 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are    87 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
     84 vectors produced by pass  0 Test12= 5.06D-14 1.15D-09 XBig12= 1.23D+02 1.54D+00.
 AX will form    84 AO Fock derivatives at one time.
     84 vectors produced by pass  1 Test12= 5.06D-14 1.15D-09 XBig12= 1.02D+01 6.19D-01.
     84 vectors produced by pass  2 Test12= 5.06D-14 1.15D-09 XBig12= 2.53D-01 5.94D-02.
     84 vectors produced by pass  3 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-03 4.41D-03.
     84 vectors produced by pass  4 Test12= 5.06D-14 1.15D-09 XBig12= 3.28D-05 7.35D-04.
     84 vectors produced by pass  5 Test12= 5.06D-14 1.15D-09 XBig12= 2.93D-07 3.88D-05.
     83 vectors produced by pass  6 Test12= 5.06D-14 1.15D-09 XBig12= 2.65D-09 3.63D-06.
     34 vectors produced by pass  7 Test12= 5.06D-14 1.15D-09 XBig12= 1.59D-11 2.20D-07.
      3 vectors produced by pass  8 Test12= 5.06D-14 1.15D-09 XBig12= 1.03D-13 1.89D-08.
      3 vectors produced by pass  9 Test12= 5.06D-14 1.15D-09 XBig12= 2.63D-15 2.85D-09.
      2 vectors produced by pass 10 Test12= 5.06D-14 1.15D-09 XBig12= 2.07D-16 1.38D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   629 with    87 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      156.04 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Tue Jul 27 10:01:22 2021, MaxMem=  4294967296 cpu:     16674.8
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     273
 Leave Link  701 at Tue Jul 27 10:01:30 2021, MaxMem=  4294967296 cpu:       137.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Tue Jul 27 10:01:30 2021, MaxMem=  4294967296 cpu:         0.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Tue Jul 27 10:04:59 2021, MaxMem=  4294967296 cpu:      3333.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.79725480D-01 5.92653838D+00-2.32246677D+00
 Polarizability= 1.82206928D+02-7.49158481D-01 1.42742721D+02
                -5.84954544D-01-3.61877413D+00 1.43163042D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002781   -0.000004322    0.000008148
      2        6           0.000003318    0.000005015    0.000007877
      3        1           0.000000472   -0.000002591    0.000003046
      4        1           0.000005500    0.000001029    0.000013010
      5        1           0.000000318   -0.000009579    0.000010061
      6        6           0.000007919    0.000004861    0.000018422
      7        8           0.000009205    0.000004244    0.000011856
      8        8           0.000009991    0.000003718    0.000022156
      9        1           0.000011506    0.000004427    0.000023701
     10        7          -0.000001933    0.000000483   -0.000001522
     11        1           0.000004296    0.000011237    0.000004693
     12        1          -0.000002211   -0.000006130   -0.000001312
     13        1          -0.000001483    0.000003154   -0.000005819
     14        1          -0.000010284   -0.000014751   -0.000015574
     15        1          -0.000006004   -0.000002234   -0.000014586
     16        6          -0.000006290   -0.000011249   -0.000010000
     17        7          -0.000003233    0.000000898   -0.000013103
     18        1          -0.000004881   -0.000014043   -0.000004230
     19        8           0.000001322    0.000003521    0.000003303
     20        6          -0.000003323   -0.000000940   -0.000011023
     21        1          -0.000006005   -0.000014439   -0.000009706
     22        1          -0.000003967    0.000007758   -0.000013874
     23        6          -0.000001034    0.000000692   -0.000000603
     24        8          -0.000000551    0.000002114   -0.000000196
     25        1          -0.000005881    0.000001547   -0.000015918
     26        1          -0.000003169    0.000000435   -0.000005166
     27       29           0.000000580    0.000005078    0.000000248
     28       17           0.000003041    0.000020069   -0.000003890
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023701 RMS     0.000008389
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Tue Jul 27 10:04:59 2021, MaxMem=  4294967296 cpu:         1.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000003762 RMS     0.000000995
 Search for a local minimum.
 Step number  38 out of a maximum of  168
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .99481D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.84D-07 DEPred=-2.65D-08 R=-2.20D+01
 Trust test=-2.20D+01 RLast= 4.90D-03 DXMaxT set to 5.65D-02
 ITU= -1 -1  1 -1  0  0 -1  0  0  0 -1  0 -1  1  1  1  1  1  0 -1
 ITU=  1  1  0  0  0  0  1  0  0  0  0  0  0  0  0  0  1  0
     Eigenvalues ---    0.00062   0.00073   0.00154   0.00228   0.00262
     Eigenvalues ---    0.00289   0.00317   0.00328   0.00562   0.00944
     Eigenvalues ---    0.01054   0.01116   0.01224   0.01349   0.01648
     Eigenvalues ---    0.01937   0.02379   0.02510   0.02856   0.03042
     Eigenvalues ---    0.03144   0.03869   0.03921   0.04309   0.04462
     Eigenvalues ---    0.04621   0.04766   0.04800   0.04830   0.04902
     Eigenvalues ---    0.05010   0.05264   0.05424   0.06149   0.06302
     Eigenvalues ---    0.07539   0.09515   0.11885   0.12238   0.12341
     Eigenvalues ---    0.12720   0.13366   0.13438   0.14575   0.14788
     Eigenvalues ---    0.16733   0.16899   0.16955   0.17327   0.17335
     Eigenvalues ---    0.19131   0.19389   0.21764   0.24134   0.24489
     Eigenvalues ---    0.28519   0.29213   0.31283   0.32619   0.32913
     Eigenvalues ---    0.35795   0.36088   0.36139   0.36325   0.36334
     Eigenvalues ---    0.36471   0.37018   0.37074   0.38299   0.44568
     Eigenvalues ---    0.47204   0.47937   0.48751   0.51683   0.55808
     Eigenvalues ---    0.55916   0.67834   0.83391
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-8.04259221D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -1.01D-05 SmlDif=  1.00D-05
 RMS Error=  0.8193820843D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.94188   -0.00843    0.08264   -0.00429   -0.01180
 Iteration  1 RMS(Cart)=  0.00015829 RMS(Int)=  0.00000021
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000020
 ITry= 1 IFail=0 DXMaxC= 5.92D-04 DCOld= 1.00D+10 DXMaxT= 5.65D-02 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.87767   0.00000  -0.00001   0.00000  -0.00001   2.87767
    R2        2.04891   0.00000   0.00000   0.00000   0.00000   2.04891
    R3        2.05201   0.00000   0.00000   0.00000   0.00000   2.05201
    R4        2.05218   0.00000   0.00000   0.00000   0.00000   2.05217
    R5        2.86610   0.00000   0.00001   0.00000   0.00001   2.86611
    R6        2.78016   0.00000   0.00000   0.00000   0.00000   2.78016
    R7        2.05714   0.00000   0.00000   0.00000   0.00000   2.05714
    R8        2.30513   0.00000   0.00000   0.00000   0.00000   2.30513
    R9        2.45956   0.00000   0.00000   0.00000   0.00000   2.45956
   R10        5.20997   0.00000   0.00003   0.00000   0.00003   5.21000
   R11        5.43830   0.00000  -0.00004   0.00000  -0.00003   5.43826
   R12        3.81967   0.00000   0.00007   0.00000   0.00007   3.81974
   R13        1.81383   0.00000   0.00000   0.00000   0.00000   1.81383
   R14        1.91251   0.00000   0.00000   0.00000   0.00000   1.91251
   R15        1.90832   0.00000   0.00000   0.00000   0.00000   1.90832
   R16        3.85368   0.00000  -0.00005   0.00000  -0.00005   3.85363
   R17        4.87952   0.00000  -0.00006  -0.00001  -0.00007   4.87946
   R18        2.04964   0.00000   0.00000   0.00000   0.00000   2.04964
   R19        1.90812   0.00000   0.00000   0.00000   0.00000   1.90812
   R20        2.05132   0.00000   0.00000   0.00000   0.00000   2.05132
   R21        2.88841   0.00000   0.00000   0.00000   0.00000   2.88842
   R22        2.04857   0.00000   0.00000   0.00000   0.00000   2.04857
   R23        2.77904   0.00000   0.00000   0.00000   0.00000   2.77904
   R24        1.91108   0.00000   0.00000   0.00000   0.00000   1.91108
   R25        2.30536   0.00000   0.00000   0.00000   0.00000   2.30536
   R26        3.79485   0.00000  -0.00005  -0.00001  -0.00005   3.79480
   R27        2.86078   0.00000  -0.00001   0.00000  -0.00001   2.86077
   R28        2.05356   0.00000   0.00000   0.00000   0.00000   2.05356
   R29        4.73195   0.00000   0.00008   0.00000   0.00009   4.73204
   R30        2.45999   0.00000   0.00000   0.00000   0.00000   2.45999
   R31        1.81476   0.00000   0.00000   0.00000   0.00000   1.81476
   R32        4.61666   0.00000  -0.00002   0.00001  -0.00001   4.61665
    A1        1.90084   0.00000   0.00000   0.00000   0.00000   1.90084
    A2        1.95275   0.00000   0.00001   0.00000   0.00000   1.95275
    A3        1.94575   0.00000   0.00000   0.00000   0.00000   1.94575
    A4        1.86320   0.00000   0.00000   0.00000   0.00000   1.86320
    A5        1.89820   0.00000   0.00000   0.00000   0.00000   1.89820
    A6        1.90058   0.00000   0.00000   0.00000   0.00000   1.90058
    A7        1.99778   0.00000   0.00002   0.00000   0.00002   1.99780
    A8        1.97697   0.00000  -0.00001   0.00000  -0.00001   1.97696
    A9        1.91352   0.00000   0.00000   0.00000   0.00000   1.91352
   A10        1.86768   0.00000   0.00000   0.00000   0.00000   1.86768
   A11        1.82724   0.00000  -0.00001   0.00000   0.00000   1.82724
   A12        1.87074   0.00000  -0.00001   0.00000  -0.00001   1.87073
   A13        2.11395   0.00000   0.00000   0.00000   0.00000   2.11394
   A14        2.09746   0.00000   0.00000   0.00000   0.00000   2.09747
   A15        1.38334   0.00000  -0.00002   0.00000  -0.00002   1.38332
   A16        2.07111   0.00000   0.00000   0.00000   0.00000   2.07111
   A17        2.79311   0.00000   0.00002   0.00000   0.00002   2.79313
   A18        2.76634   0.00000  -0.00002   0.00000  -0.00002   2.76632
   A19        1.98549   0.00000   0.00001   0.00000   0.00001   1.98550
   A20        1.92110   0.00000   0.00000   0.00000   0.00000   1.92110
   A21        1.91344   0.00000   0.00000   0.00000   0.00000   1.91344
   A22        1.91411   0.00000   0.00000   0.00000   0.00000   1.91411
   A23        1.85626   0.00000   0.00000   0.00000   0.00000   1.85626
   A24        1.91760   0.00000   0.00001   0.00000   0.00001   1.91761
   A25        1.90213   0.00000   0.00000   0.00000   0.00000   1.90214
   A26        1.90221   0.00000   0.00000   0.00000   0.00000   1.90221
   A27        1.88272   0.00000   0.00000   0.00000   0.00000   1.88272
   A28        1.93552   0.00000   0.00000   0.00000   0.00000   1.93552
   A29        1.89684   0.00000   0.00000   0.00000   0.00000   1.89684
   A30        1.94329   0.00000  -0.00001   0.00000  -0.00001   1.94328
   A31        1.91983   0.00000   0.00000   0.00000   0.00000   1.91984
   A32        1.85620   0.00000   0.00000   0.00000   0.00000   1.85619
   A33        1.92965   0.00000  -0.00001   0.00000   0.00000   1.92965
   A34        2.01678   0.00000   0.00002   0.00000   0.00002   2.01680
   A35        1.93648   0.00000   0.00001   0.00000   0.00001   1.93649
   A36        1.91868   0.00000  -0.00001   0.00000  -0.00001   1.91867
   A37        1.90975   0.00000   0.00000   0.00000   0.00000   1.90975
   A38        1.87209   0.00000   0.00000   0.00000   0.00000   1.87209
   A39        1.92890   0.00000   0.00000   0.00000   0.00000   1.92890
   A40        1.89729   0.00000   0.00000   0.00000   0.00000   1.89728
   A41        0.92341   0.00000  -0.00002   0.00000  -0.00002   0.92340
   A42        2.12148   0.00000   0.00000   0.00000   0.00000   2.12148
   A43        2.07223   0.00000   0.00000   0.00000   0.00000   2.07223
   A44        2.08902   0.00000   0.00000   0.00000   0.00000   2.08902
   A45        1.98720   0.00000   0.00000   0.00000   0.00000   1.98719
   A46        1.00907   0.00000   0.00000   0.00000   0.00000   1.00907
   A47        1.30048   0.00000   0.00001   0.00000   0.00001   1.30049
   A48        2.00602   0.00000  -0.00002   0.00000  -0.00001   2.00600
   A49        2.75130   0.00000   0.00005   0.00000   0.00004   2.75134
   A50        1.65256   0.00000   0.00003   0.00000   0.00003   1.65259
   A51        1.40604   0.00000   0.00000   0.00000   0.00000   1.40604
   A52        1.71468   0.00000   0.00001   0.00000   0.00001   1.71469
   A53        3.03659   0.00000   0.00019   0.00000   0.00019   3.03678
   A54        1.73601   0.00000   0.00009   0.00000   0.00009   1.73610
   A55        2.81288   0.00000   0.00013   0.00001   0.00013   2.81302
   A56        1.79718   0.00000  -0.00005  -0.00001  -0.00005   1.79712
   A57        1.69934   0.00000  -0.00009  -0.00001  -0.00009   1.69924
   A58        1.47075   0.00000  -0.00003   0.00000  -0.00003   1.47072
   A59        1.44306   0.00000  -0.00010  -0.00001  -0.00011   1.44295
   A60        1.51593   0.00000   0.00000   0.00000   0.00000   1.51593
   A61        1.75726   0.00000  -0.00005   0.00000  -0.00005   1.75721
   A62        1.31532   0.00000   0.00012   0.00000   0.00012   1.31544
   A63        2.89086   0.00000   0.00005   0.00000   0.00005   2.89091
   A64        3.30649   0.00000   0.00000   0.00000   0.00000   3.30649
   A65        3.55895   0.00000   0.00014  -0.00001   0.00013   3.55908
   A66        3.05186   0.00000   0.00016   0.00001   0.00017   3.05204
    D1       -3.10166   0.00000  -0.00007   0.00001  -0.00007  -3.10173
    D2       -0.95382   0.00000  -0.00006   0.00001  -0.00006  -0.95388
    D3        1.13475   0.00000  -0.00008   0.00001  -0.00007   1.13468
    D4        1.12600   0.00000  -0.00007   0.00001  -0.00007   1.12593
    D5       -3.00934   0.00000  -0.00007   0.00001  -0.00006  -3.00940
    D6       -0.92077   0.00000  -0.00008   0.00001  -0.00007  -0.92085
    D7       -1.00710   0.00000  -0.00007   0.00001  -0.00007  -1.00716
    D8        1.14075   0.00000  -0.00007   0.00001  -0.00006   1.14069
    D9       -3.05387   0.00000  -0.00008   0.00001  -0.00007  -3.05394
   D10        2.48903   0.00000   0.00005  -0.00001   0.00004   2.48907
   D11       -0.69236   0.00000   0.00002   0.00000   0.00002  -0.69234
   D12        2.53502   0.00000   0.00004  -0.00001   0.00004   2.53506
   D13        0.28330   0.00000   0.00004  -0.00001   0.00004   0.28334
   D14       -2.89809   0.00000   0.00002   0.00000   0.00002  -2.89807
   D15        0.32930   0.00000   0.00004  -0.00001   0.00003   0.32933
   D16       -1.69863   0.00000   0.00005  -0.00001   0.00005  -1.69858
   D17        1.40317   0.00000   0.00003  -0.00001   0.00003   1.40320
   D18       -1.65263   0.00000   0.00005  -0.00001   0.00004  -1.65259
   D19       -0.58005   0.00000  -0.00008   0.00002  -0.00006  -0.58011
   D20        1.45600   0.00000  -0.00007   0.00002  -0.00006   1.45594
   D21       -2.69173   0.00000  -0.00009   0.00001  -0.00008  -2.69181
   D22        1.63802   0.00000  -0.00006   0.00002  -0.00004   1.63798
   D23       -2.60912   0.00000  -0.00005   0.00001  -0.00004  -2.60916
   D24       -0.47367   0.00000  -0.00007   0.00001  -0.00006  -0.47372
   D25       -2.69293   0.00000  -0.00007   0.00002  -0.00005  -2.69298
   D26       -0.65689   0.00000  -0.00006   0.00002  -0.00005  -0.65693
   D27        1.47857   0.00000  -0.00008   0.00001  -0.00006   1.47851
   D28        0.03211   0.00000   0.00034   0.00000   0.00034   0.03245
   D29       -3.07027   0.00000   0.00036   0.00000   0.00036  -3.06991
   D30        0.04961   0.00000   0.00000   0.00000   0.00000   0.04961
   D31       -3.13081   0.00000  -0.00002   0.00000  -0.00002  -3.13083
   D32        2.94210   0.00000  -0.00007   0.00001  -0.00006   2.94204
   D33       -0.26675   0.00000  -0.00004   0.00001  -0.00003  -0.26678
   D34       -0.01022   0.00000  -0.00004   0.00001  -0.00003  -0.01025
   D35       -3.06208   0.00000  -0.00020   0.00000  -0.00020  -3.06228
   D36        0.31999   0.00000  -0.00053   0.00000  -0.00053   0.31946
   D37        1.40461   0.00000  -0.00016   0.00000  -0.00016   1.40445
   D38        3.09351   0.00000   0.00002   0.00000   0.00002   3.09353
   D39       -2.93314   0.00000   0.00002   0.00000   0.00002  -2.93312
   D40        0.29818   0.00000  -0.00014  -0.00001  -0.00015   0.29803
   D41       -2.60294   0.00000  -0.00047  -0.00001  -0.00047  -2.60341
   D42       -1.51832   0.00000  -0.00010  -0.00001  -0.00011  -1.51842
   D43       -0.13945   0.00000  -0.00039  -0.00001  -0.00040  -0.13986
   D44       -3.01935   0.00000  -0.00026  -0.00001  -0.00027  -3.01963
   D45        0.28747   0.00000   0.00004  -0.00001   0.00003   0.28750
   D46        0.41866   0.00000   0.00005  -0.00001   0.00004   0.41870
   D47        1.55143   0.00000  -0.00022   0.00000  -0.00023   1.55120
   D48       -2.63625   0.00000  -0.00015  -0.00001  -0.00016  -2.63641
   D49       -1.29929   0.00000  -0.00005  -0.00001  -0.00006  -1.29935
   D50       -1.82633   0.00000   0.00003  -0.00001   0.00003  -1.82630
   D51       -1.69514   0.00000   0.00005  -0.00001   0.00004  -1.69510
   D52       -0.56237   0.00000  -0.00023  -0.00001  -0.00023  -0.56260
   D53        1.53314   0.00000  -0.00016  -0.00001  -0.00017   1.53297
   D54        2.87010   0.00000  -0.00006  -0.00001  -0.00007   2.87003
   D55        1.11796   0.00000  -0.00005   0.00001  -0.00004   1.11792
   D56       -3.09734   0.00000  -0.00005   0.00001  -0.00004  -3.09738
   D57       -1.01493   0.00000  -0.00005   0.00001  -0.00004  -1.01497
   D58       -0.97601   0.00000  -0.00005   0.00001  -0.00004  -0.97605
   D59        1.09188   0.00000  -0.00005   0.00001  -0.00005   1.09183
   D60       -3.10889   0.00000  -0.00006   0.00001  -0.00005  -3.10894
   D61       -3.09047   0.00000  -0.00005   0.00001  -0.00004  -3.09051
   D62       -1.02259   0.00000  -0.00005   0.00001  -0.00004  -1.02263
   D63        1.05983   0.00000  -0.00006   0.00001  -0.00005   1.05978
   D64       -0.49035   0.00000   0.00004   0.00000   0.00004  -0.49032
   D65       -2.58620   0.00000   0.00004   0.00000   0.00004  -2.58616
   D66        1.63135   0.00000   0.00004   0.00000   0.00004   1.63139
   D67       -2.53521   0.00000   0.00004   0.00000   0.00004  -2.53517
   D68        1.65213   0.00000   0.00004   0.00000   0.00004   1.65217
   D69       -0.41351   0.00000   0.00005   0.00000   0.00004  -0.41346
   D70        2.11856   0.00000  -0.00001   0.00000  -0.00001   2.11855
   D71       -2.08092   0.00000  -0.00001   0.00000  -0.00001  -2.08093
   D72       -0.07958   0.00000   0.00002  -0.00001   0.00001  -0.07957
   D73        3.09468   0.00000   0.00002  -0.00001   0.00001   3.09469
   D74        2.73017   0.00000  -0.00012   0.00001  -0.00012   2.73006
   D75        1.63338   0.00000   0.00005   0.00000   0.00005   1.63343
   D76       -0.50229   0.00000   0.00001   0.00000   0.00001  -0.50228
   D77       -1.80186   0.00000  -0.00012   0.00001  -0.00012  -1.80198
   D78       -1.80779   0.00000  -0.00003   0.00001  -0.00002  -1.80781
   D79        1.30083   0.00000  -0.00003   0.00001  -0.00002   1.30081
   D80        0.29936   0.00000  -0.00002   0.00001  -0.00001   0.29934
   D81       -2.87520   0.00000  -0.00002   0.00001  -0.00001  -2.87522
   D82        2.38537   0.00000  -0.00002   0.00001  -0.00001   2.38536
   D83       -0.78919   0.00000  -0.00002   0.00001  -0.00002  -0.78921
   D84       -2.06752   0.00000   0.00028   0.00000   0.00027  -2.06725
   D85        2.52812   0.00000  -0.00088   0.00003  -0.00085   2.52727
   D86       -1.56591   0.00000  -0.00013  -0.00001  -0.00014  -1.56605
   D87       -1.74808   0.00000  -0.00019  -0.00001  -0.00020  -1.74828
   D88        1.29208   0.00000  -0.00001   0.00000  -0.00002   1.29207
   D89        3.07061   0.00000  -0.00008   0.00000  -0.00008   3.07053
   D90       -3.09432   0.00000  -0.00001   0.00001   0.00001  -3.09432
   D91        0.07931   0.00000   0.00000   0.00001   0.00001   0.07932
         Item               Value     Threshold  Converged?
 Maximum Force            0.000004     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000592     0.001800     YES
 RMS     Displacement     0.000158     0.001200     YES
 Predicted change in Energy=-4.869970D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5228         -DE/DX =    0.0                 !
 ! R2    R(1,3)                  1.0842         -DE/DX =    0.0                 !
 ! R3    R(1,4)                  1.0859         -DE/DX =    0.0                 !
 ! R4    R(1,5)                  1.086          -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.5167         -DE/DX =    0.0                 !
 ! R6    R(2,10)                 1.4712         -DE/DX =    0.0                 !
 ! R7    R(2,11)                 1.0886         -DE/DX =    0.0                 !
 ! R8    R(6,7)                  1.2198         -DE/DX =    0.0                 !
 ! R9    R(6,8)                  1.3015         -DE/DX =    0.0                 !
 ! R10   R(6,27)                 2.757          -DE/DX =    0.0                 !
 ! R11   R(7,19)                 2.8778         -DE/DX =    0.0                 !
 ! R12   R(7,27)                 2.0213         -DE/DX =    0.0                 !
 ! R13   R(8,9)                  0.9598         -DE/DX =    0.0                 !
 ! R14   R(10,12)                1.0121         -DE/DX =    0.0                 !
 ! R15   R(10,13)                1.0098         -DE/DX =    0.0                 !
 ! R16   R(10,27)                2.0393         -DE/DX =    0.0                 !
 ! R17   R(13,27)                2.5821         -DE/DX =    0.0                 !
 ! R18   R(14,16)                1.0846         -DE/DX =    0.0                 !
 ! R19   R(15,17)                1.0097         -DE/DX =    0.0                 !
 ! R20   R(16,18)                1.0855         -DE/DX =    0.0                 !
 ! R21   R(16,20)                1.5285         -DE/DX =    0.0                 !
 ! R22   R(16,21)                1.0841         -DE/DX =    0.0                 !
 ! R23   R(17,20)                1.4706         -DE/DX =    0.0                 !
 ! R24   R(17,22)                1.0113         -DE/DX =    0.0                 !
 ! R25   R(19,23)                1.2199         -DE/DX =    0.0                 !
 ! R26   R(19,27)                2.0081         -DE/DX =    0.0                 !
 ! R27   R(20,23)                1.5139         -DE/DX =    0.0                 !
 ! R28   R(20,25)                1.0867         -DE/DX =    0.0                 !
 ! R29   R(22,27)                2.504          -DE/DX =    0.0                 !
 ! R30   R(23,24)                1.3018         -DE/DX =    0.0                 !
 ! R31   R(24,26)                0.9603         -DE/DX =    0.0                 !
 ! R32   R(27,28)                2.443          -DE/DX =    0.0                 !
 ! A1    A(2,1,3)              108.9103         -DE/DX =    0.0                 !
 ! A2    A(2,1,4)              111.8841         -DE/DX =    0.0                 !
 ! A3    A(2,1,5)              111.4834         -DE/DX =    0.0                 !
 ! A4    A(3,1,4)              106.7534         -DE/DX =    0.0                 !
 ! A5    A(3,1,5)              108.7591         -DE/DX =    0.0                 !
 ! A6    A(4,1,5)              108.8953         -DE/DX =    0.0                 !
 ! A7    A(1,2,6)              114.4646         -DE/DX =    0.0                 !
 ! A8    A(1,2,10)             113.2721         -DE/DX =    0.0                 !
 ! A9    A(1,2,11)             109.6364         -DE/DX =    0.0                 !
 ! A10   A(6,2,10)             107.0104         -DE/DX =    0.0                 !
 ! A11   A(6,2,11)             104.6932         -DE/DX =    0.0                 !
 ! A12   A(10,2,11)            107.1853         -DE/DX =    0.0                 !
 ! A13   A(2,6,7)              121.1202         -DE/DX =    0.0                 !
 ! A14   A(2,6,8)              120.1759         -DE/DX =    0.0                 !
 ! A15   A(2,6,27)              79.2597         -DE/DX =    0.0                 !
 ! A16   A(7,6,8)              118.6656         -DE/DX =    0.0                 !
 ! A17   A(8,6,27)             160.0335         -DE/DX =    0.0                 !
 ! A18   A(6,7,19)             158.4996         -DE/DX =    0.0                 !
 ! A19   A(6,8,9)              113.7602         -DE/DX =    0.0                 !
 ! A20   A(2,10,12)            110.0707         -DE/DX =    0.0                 !
 ! A21   A(2,10,13)            109.6318         -DE/DX =    0.0                 !
 ! A22   A(2,10,27)            109.6704         -DE/DX =    0.0                 !
 ! A23   A(12,10,13)           106.3558         -DE/DX =    0.0                 !
 ! A24   A(12,10,27)           109.8702         -DE/DX =    0.0                 !
 ! A25   A(14,16,18)           108.9842         -DE/DX =    0.0                 !
 ! A26   A(14,16,20)           108.9886         -DE/DX =    0.0                 !
 ! A27   A(14,16,21)           107.8718         -DE/DX =    0.0                 !
 ! A28   A(18,16,20)           110.8969         -DE/DX =    0.0                 !
 ! A29   A(18,16,21)           108.681          -DE/DX =    0.0                 !
 ! A30   A(20,16,21)           111.3424         -DE/DX =    0.0                 !
 ! A31   A(15,17,20)           109.9984         -DE/DX =    0.0                 !
 ! A32   A(15,17,22)           106.3522         -DE/DX =    0.0                 !
 ! A33   A(20,17,22)           110.561          -DE/DX =    0.0                 !
 ! A34   A(23,19,27)           115.5531         -DE/DX =    0.0                 !
 ! A35   A(16,20,17)           110.952          -DE/DX =    0.0                 !
 ! A36   A(16,20,23)           109.9323         -DE/DX =    0.0                 !
 ! A37   A(16,20,25)           109.4209         -DE/DX =    0.0                 !
 ! A38   A(17,20,23)           107.2628         -DE/DX =    0.0                 !
 ! A39   A(17,20,25)           110.5178         -DE/DX =    0.0                 !
 ! A40   A(23,20,25)           108.7064         -DE/DX =    0.0                 !
 ! A41   A(17,22,27)            52.9076         -DE/DX =    0.0                 !
 ! A42   A(19,23,20)           121.5519         -DE/DX =    0.0                 !
 ! A43   A(19,23,24)           118.7299         -DE/DX =    0.0                 !
 ! A44   A(20,23,24)           119.6919         -DE/DX =    0.0                 !
 ! A45   A(23,24,26)           113.858          -DE/DX =    0.0                 !
 ! A46   A(6,27,10)             57.8153         -DE/DX =    0.0                 !
 ! A47   A(6,27,13)             74.5118         -DE/DX =    0.0                 !
 ! A48   A(6,27,19)            114.9362         -DE/DX =    0.0                 !
 ! A49   A(6,27,22)            157.6379         -DE/DX =    0.0                 !
 ! A50   A(6,27,28)             94.6848         -DE/DX =    0.0                 !
 ! A51   A(7,27,10)             80.5604         -DE/DX =    0.0                 !
 ! A52   A(7,27,13)             98.2439         -DE/DX =    0.0                 !
 ! A53   A(7,27,22)            173.9838         -DE/DX =    0.0                 !
 ! A54   A(7,27,28)             99.4662         -DE/DX =    0.0                 !
 ! A55   A(10,27,19)           161.1664         -DE/DX =    0.0                 !
 ! A56   A(10,27,22)           102.9706         -DE/DX =    0.0                 !
 ! A57   A(10,27,28)            97.3648         -DE/DX =    0.0                 !
 ! A58   A(13,27,22)            84.2679         -DE/DX =    0.0                 !
 ! A59   A(13,27,28)            82.6815         -DE/DX =    0.0                 !
 ! A60   A(19,27,22)            86.8564         -DE/DX =    0.0                 !
 ! A61   A(19,27,28)           100.6837         -DE/DX =    0.0                 !
 ! A62   A(22,27,28)            75.3623         -DE/DX =    0.0                 !
 ! A63   L(7,19,23,22,-1)      165.6338         -DE/DX =    0.0                 !
 ! A64   L(13,27,19,6,-1)      189.4481         -DE/DX =    0.0                 !
 ! A65   L(7,19,23,22,-2)      203.9128         -DE/DX =    0.0                 !
 ! A66   L(13,27,19,6,-2)      174.8589         -DE/DX =    0.0                 !
 ! D1    D(3,1,2,6)           -177.7122         -DE/DX =    0.0                 !
 ! D2    D(3,1,2,10)           -54.65           -DE/DX =    0.0                 !
 ! D3    D(3,1,2,11)            65.0163         -DE/DX =    0.0                 !
 ! D4    D(4,1,2,6)             64.5151         -DE/DX =    0.0                 !
 ! D5    D(4,1,2,10)          -172.4226         -DE/DX =    0.0                 !
 ! D6    D(4,1,2,11)           -52.7563         -DE/DX =    0.0                 !
 ! D7    D(5,1,2,6)            -57.7024         -DE/DX =    0.0                 !
 ! D8    D(5,1,2,10)            65.3599         -DE/DX =    0.0                 !
 ! D9    D(5,1,2,11)          -174.9738         -DE/DX =    0.0                 !
 ! D10   D(1,2,6,7)            142.6108         -DE/DX =    0.0                 !
 ! D11   D(1,2,6,8)            -39.6693         -DE/DX =    0.0                 !
 ! D12   D(1,2,6,27)           145.2462         -DE/DX =    0.0                 !
 ! D13   D(10,2,6,7)            16.232          -DE/DX =    0.0                 !
 ! D14   D(10,2,6,8)          -166.0481         -DE/DX =    0.0                 !
 ! D15   D(10,2,6,27)           18.8674         -DE/DX =    0.0                 !
 ! D16   D(11,2,6,7)           -97.3241         -DE/DX =    0.0                 !
 ! D17   D(11,2,6,8)            80.3959         -DE/DX =    0.0                 !
 ! D18   D(11,2,6,27)          -94.6887         -DE/DX =    0.0                 !
 ! D19   D(1,2,10,12)          -33.2342         -DE/DX =    0.0                 !
 ! D20   D(1,2,10,13)           83.4224         -DE/DX =    0.0                 !
 ! D21   D(1,2,10,27)         -154.2249         -DE/DX =    0.0                 !
 ! D22   D(6,2,10,12)           93.8516         -DE/DX =    0.0                 !
 ! D23   D(6,2,10,13)         -149.4918         -DE/DX =    0.0                 !
 ! D24   D(6,2,10,27)          -27.1391         -DE/DX =    0.0                 !
 ! D25   D(11,2,10,12)        -154.2934         -DE/DX =    0.0                 !
 ! D26   D(11,2,10,13)         -37.6368         -DE/DX =    0.0                 !
 ! D27   D(11,2,10,27)          84.7159         -DE/DX =    0.0                 !
 ! D28   D(2,6,7,19)             1.84           -DE/DX =    0.0                 !
 ! D29   D(8,6,7,19)          -175.9136         -DE/DX =    0.0                 !
 ! D30   D(2,6,8,9)              2.8422         -DE/DX =    0.0                 !
 ! D31   D(7,6,8,9)           -179.3823         -DE/DX =    0.0                 !
 ! D32   D(27,6,8,9)           168.5697         -DE/DX =    0.0                 !
 ! D33   D(2,6,27,10)          -15.2835         -DE/DX =    0.0                 !
 ! D34   D(2,6,27,13)           -0.5853         -DE/DX =    0.0                 !
 ! D35   D(2,6,27,19)         -175.4443         -DE/DX =    0.0                 !
 ! D36   D(2,6,27,22)           18.3339         -DE/DX =    0.0                 !
 ! D37   D(2,6,27,28)           80.4783         -DE/DX =    0.0                 !
 ! D38   D(8,6,27,10)          177.2451         -DE/DX =    0.0                 !
 ! D39   D(8,6,27,13)         -168.0568         -DE/DX =    0.0                 !
 ! D40   D(8,6,27,19)           17.0843         -DE/DX =    0.0                 !
 ! D41   D(8,6,27,22)         -149.1375         -DE/DX =    0.0                 !
 ! D42   D(8,6,27,28)          -86.9931         -DE/DX =    0.0                 !
 ! D43   D(6,7,23,20)           -7.9902         -DE/DX =    0.0                 !
 ! D44   D(6,7,23,24)         -172.9962         -DE/DX =    0.0                 !
 ! D45   D(2,10,27,6)           16.4709         -DE/DX =    0.0                 !
 ! D46   D(2,10,27,7)           23.9876         -DE/DX =    0.0                 !
 ! D47   D(2,10,27,19)          88.8904         -DE/DX =    0.0                 !
 ! D48   D(2,10,27,22)        -151.0459         -DE/DX =    0.0                 !
 ! D49   D(2,10,27,28)         -74.4436         -DE/DX =    0.0                 !
 ! D50   D(12,10,27,6)        -104.6409         -DE/DX =    0.0                 !
 ! D51   D(12,10,27,7)         -97.1242         -DE/DX =    0.0                 !
 ! D52   D(12,10,27,19)        -32.2213         -DE/DX =    0.0                 !
 ! D53   D(12,10,27,22)         87.8424         -DE/DX =    0.0                 !
 ! D54   D(12,10,27,28)        164.4446         -DE/DX =    0.0                 !
 ! D55   D(14,16,20,17)         64.0543         -DE/DX =    0.0                 !
 ! D56   D(14,16,20,23)       -177.4647         -DE/DX =    0.0                 !
 ! D57   D(14,16,20,25)        -58.1511         -DE/DX =    0.0                 !
 ! D58   D(18,16,20,17)        -55.9212         -DE/DX =    0.0                 !
 ! D59   D(18,16,20,23)         62.5598         -DE/DX =    0.0                 !
 ! D60   D(18,16,20,25)       -178.1265         -DE/DX =    0.0                 !
 ! D61   D(21,16,20,17)       -177.0709         -DE/DX =    0.0                 !
 ! D62   D(21,16,20,23)        -58.5898         -DE/DX =    0.0                 !
 ! D63   D(21,16,20,25)         60.7238         -DE/DX =    0.0                 !
 ! D64   D(15,17,20,16)        -28.0951         -DE/DX =    0.0                 !
 ! D65   D(15,17,20,23)       -148.1782         -DE/DX =    0.0                 !
 ! D66   D(15,17,20,25)         93.4695         -DE/DX =    0.0                 !
 ! D67   D(22,17,20,16)       -145.2569         -DE/DX =    0.0                 !
 ! D68   D(22,17,20,23)         94.6601         -DE/DX =    0.0                 !
 ! D69   D(22,17,20,25)        -23.6923         -DE/DX =    0.0                 !
 ! D70   D(15,17,22,27)        121.3843         -DE/DX =    0.0                 !
 ! D71   D(20,17,22,27)       -119.228          -DE/DX =    0.0                 !
 ! D72   D(27,19,23,20)         -4.5594         -DE/DX =    0.0                 !
 ! D73   D(27,19,23,24)        177.3119         -DE/DX =    0.0                 !
 ! D74   D(23,19,27,6)         156.4274         -DE/DX =    0.0                 !
 ! D75   D(23,19,27,10)         93.5855         -DE/DX =    0.0                 !
 ! D76   D(23,19,27,22)        -28.7792         -DE/DX =    0.0                 !
 ! D77   D(23,19,27,28)       -103.2391         -DE/DX =    0.0                 !
 ! D78   D(16,20,23,19)       -103.5788         -DE/DX =    0.0                 !
 ! D79   D(16,20,23,24)         74.5322         -DE/DX =    0.0                 !
 ! D80   D(17,20,23,19)         17.1519         -DE/DX =    0.0                 !
 ! D81   D(17,20,23,24)       -164.7371         -DE/DX =    0.0                 !
 ! D82   D(25,20,23,19)        136.6717         -DE/DX =    0.0                 !
 ! D83   D(25,20,23,24)        -45.2172         -DE/DX =    0.0                 !
 ! D84   D(17,22,27,6)        -118.4602         -DE/DX =    0.0                 !
 ! D85   D(17,22,27,7)         144.8505         -DE/DX =    0.0                 !
 ! D86   D(17,22,27,10)        -89.7201         -DE/DX =    0.0                 !
 ! D87   D(17,22,27,13)       -100.1578         -DE/DX =    0.0                 !
 ! D88   D(17,22,27,19)         74.0309         -DE/DX =    0.0                 !
 ! D89   D(17,22,27,28)        175.9329         -DE/DX =    0.0                 !
 ! D90   D(19,23,24,26)       -177.2916         -DE/DX =    0.0                 !
 ! D91   D(20,23,24,26)          4.544          -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   14       3.038 Angstoms.
 Leave Link  103 at Tue Jul 27 10:05:00 2021, MaxMem=  4294967296 cpu:        12.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -9.955632    4.916047    1.229837
      2          6           0       -9.220613    4.397341    0.001176
      3          1           0      -10.708467    4.192003    1.520650
      4          1           0      -10.477899    5.846089    1.026398
      5          1           0       -9.277340    5.068814    2.064044
      6          6           0       -8.096398    5.292971   -0.482865
      7          8           0       -7.061259    4.822519   -0.924603
      8          8           0       -8.240408    6.586491   -0.473848
      9          1           0       -9.075765    6.880033   -0.103310
     10          7           0       -8.650382    3.054204    0.188916
     11          1           0       -9.909320    4.339693   -0.839889
     12          1           0       -8.358585    2.932029    1.150265
     13          1           0       -9.360323    2.357060    0.016432
     14          1           0       -4.881081   -0.310398    1.088120
     15          1           0       -6.926491    0.445521    0.128139
     16          6           0       -4.491606    0.554920    0.562822
     17          7           0       -6.575127    0.829148   -0.737270
     18          1           0       -4.723185    1.448499    1.133982
     19          8           0       -5.175101    2.817121   -1.762845
     20          6           0       -5.122578    0.618041   -0.827915
     21          1           0       -3.414242    0.450627    0.502901
     22          1           0       -7.052552    0.337767   -1.481140
     23          6           0       -4.546738    1.783667   -1.603473
     24          8           0       -3.339744    1.704688   -2.084653
     25          1           0       -4.904028   -0.300512   -1.365880
     26          1           0       -2.925372    0.848046   -1.955469
     27         29           0       -7.054942    2.805564   -1.056637
     28         17           0       -8.316444    2.534759   -3.131171
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.522799   0.000000
     3  H    1.084238   2.136510   0.000000
     4  H    1.085877   2.175022   1.741679   0.000000
     5  H    1.085965   2.170142   1.764143   1.766977   0.000000
     6  C    2.555811   1.516676   3.471182   2.873214   2.816312
     7  O    3.609398   2.387604   4.436095   4.065406   3.728764
     8  O    2.938524   2.445164   3.975287   2.793796   3.133603
     9  H    2.531539   2.489108   3.539557   2.076357   2.831708
    10  N    2.500730   1.471198   2.702558   3.440322   2.822735
    11  H    2.148975   1.088592   2.496516   2.464861   3.060040
    12  H    2.548179   2.051983   2.691963   3.605354   2.498990
    13  H    2.893987   2.045116   2.728953   3.800307   3.399002
    14  H    7.286074   6.494288   7.376797   8.320487   7.015372
    15  H    5.511355   4.571214   5.502596   6.525757   5.536159
    16  C    7.022815   6.119081   7.266029   8.002942   6.747752
    17  N    5.656860   4.502877   5.787184   6.596351   5.755352
    18  H    6.277864   5.495977   6.595448   7.243417   5.891691
    19  O    6.017899   4.687753   6.579497   6.713731   6.045127
    20  C    6.787166   5.635991   7.034993   7.710410   6.740538
    21  H    7.953502   7.038623   8.260716   8.903949   7.625007
    22  H    6.061181   4.835068   6.101770   6.954305   6.316709
    23  C    6.862622   5.590285   7.316224   7.654943   6.827991
    24  O    8.066514   6.796004   8.572224   8.819472   7.986493
    25  H    7.711611   6.524689   7.887095   8.635493   7.727865
    26  H    8.724641   7.487056   9.156529   9.534811   8.620839
    27  Cu   4.253952   2.888399   4.681118   5.029956   4.449719
    28  Cl   5.232195   3.754775   5.487046   5.737785   5.859609
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.219824   0.000000
     8  O    1.301543   2.169140   0.000000
     9  H    1.903152   2.994348   0.959836   0.000000
    10  N    2.402137   2.625295   3.617234   3.860481   0.000000
    11  H    2.079157   2.889939   2.822650   2.773209   2.072642
    12  H    2.882690   3.092262   4.000850   4.203871   1.012059
    13  H    3.235178   3.499961   4.402576   4.533497   1.009840
    14  H    6.648609   5.928833   7.828914   8.409350   5.131934
    15  H    5.023921   4.503836   6.308746   6.787922   3.127415
    16  C    6.044594   5.198841   7.176911   7.839981   4.866379
    17  N    4.722786   4.027211   5.999129   6.577865   3.180468
    18  H    5.364021   4.592207   6.430780   7.069469   4.346759
    19  O    4.037593   2.877823   5.026507   5.871668   3.992888
    20  C    5.551364   4.630925   6.743043   7.440785   4.406159
    21  H    6.807541   5.869578   7.867322   8.588224   5.856139
    22  H    5.161416   4.519160   6.439890   6.985202   3.566676
    23  C    5.115766   4.002286   6.163308   6.981082   4.654762
    24  O    6.169867   4.991619   7.102338   7.975703   5.932384
    25  H    6.500615   5.576183   7.704412   8.399863   5.263714
    26  H    6.976061   5.827923   7.960814   8.811509   6.499328
    27  Cu   2.756998   2.021282   4.005045   4.646919   2.039277
    28  Cl   3.830103   3.417350   4.845997   5.350319   3.377028
                   11         12         13         14         15
    11  H    0.000000
    12  H    2.889119   0.000000
    13  H    2.228344   1.618532   0.000000
    14  H    7.115036   4.755021   5.322354   0.000000
    15  H    4.999892   3.046040   3.096772   2.382577   0.000000
    16  C    6.756014   4.577037   5.220216   1.084622   2.475799
    17  N    4.842654   3.341499   3.264950   2.738686   1.009732
    18  H    6.257089   3.926482   4.855661   1.766566   2.621496
    19  O    5.057954   4.316710   4.570948   4.242148   3.502524
    20  C    6.063311   4.442914   4.657853   2.142781   2.048879
    21  H    7.688560   5.569827   6.263147   1.753071   3.532190
    22  H    4.958602   3.919210   3.412634   3.425857   1.617801
    23  C    5.989458   4.840659   5.111112   3.426597   3.233007
    24  O    7.186933   6.095886   6.409954   4.062362   4.398489
    25  H    6.845518   5.358570   5.369547   2.454127   2.622788
    26  H    7.887436   6.596088   6.897399   3.798714   4.529062
    27  Cu   3.247769   2.566300   2.582133   4.362897   2.643860
    28  Cl   3.323404   4.300034   3.320944   6.139955   4.113391
                   16         17         18         19         20
    16  C    0.000000
    17  N    2.471133   0.000000
    18  H    1.085512   2.704601   0.000000
    19  O    3.315637   2.638923   3.235577   0.000000
    20  C    1.528483   1.470606   2.167537   2.390148   0.000000
    21  H    1.084057   3.416503   1.762766   3.719479   2.171983
    22  H    3.283806   1.011303   3.674036   3.122720   2.056710
    23  C    2.491123   2.403284   2.763536   1.219945   1.513858
    24  O    3.107713   3.612439   3.512713   2.170162   2.436943
    25  H    2.149825   2.112784   3.056314   3.154473   1.086697
    26  H    2.980067   3.847737   3.624553   2.995937   2.480321
    27  Cu   3.776075   2.058747   3.475274   2.008150   2.927730
    28  Cl   5.674040   3.416439   5.681813   3.438034   4.379449
                   21         22         23         24         25
    21  H    0.000000
    22  H    4.145655   0.000000
    23  C    2.737947   2.895634   0.000000
    24  O    2.876397   4.002205   1.301771   0.000000
    25  H    2.505198   2.244291   2.127889   2.642810   0.000000
    26  H    2.537818   4.185569   1.904762   0.960327   2.362600
    27  Cu   4.607883   2.504043   2.763040   4.008920   3.790748
    28  Cl   6.448385   3.024368   4.136264   5.152840   4.774892
                   26         27         28
    26  H    0.000000
    27  Cu   4.657588   0.000000
    28  Cl   5.769829   2.443034   0.000000
 Stoichiometry    C6H14ClCuN2O4(1+,2)
 Framework group  C1[X(C6H14ClCuN2O4)]
 Deg. of freedom    78
 Full point group                 C1      NOp   1
 RotChk:  IX=3 Diff= 4.13D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.850534    1.461265   -0.599316
      2          6           0        2.749729    0.423782   -0.423887
      3          1           0        3.984655    1.655790   -1.657495
      4          1           0        4.805152    1.106101   -0.222896
      5          1           0        3.601193    2.393732   -0.101668
      6          6           0        2.419388    0.096472    1.019737
      7          8           0        1.270902   -0.117287    1.370817
      8          8           0        3.371004   -0.004639    1.901903
      9          1           0        4.244177    0.187222    1.552554
     10          7           0        1.487444    0.799020   -1.079828
     11          1           0        3.067564   -0.523467   -0.856012
     12          1           0        1.366109    1.803359   -1.050780
     13          1           0        1.524088    0.545137   -2.056546
     14          1           0       -3.320444    2.587586   -1.228078
     15          1           0       -1.494542    1.223125   -1.921621
     16          6           0       -3.137160    2.087482   -0.283246
     17          7           0       -1.658759    0.413543   -1.340959
     18          1           0       -2.280776    2.547706    0.199596
     19          8           0       -1.576946   -0.465251    1.145995
     20          6           0       -2.882039    0.603732   -0.547172
     21          1           0       -4.009041    2.232338    0.344465
     22          1           0       -1.761938   -0.371696   -1.969836
     23          6           0       -2.685071   -0.127242    0.763799
     24          8           0       -3.711738   -0.373600    1.525293
     25          1           0       -3.739147    0.175306   -1.059741
     26          1           0       -4.552420   -0.115747    1.139295
     27         29           0       -0.073541   -0.115249   -0.138504
     28         17           0        0.304657   -2.363467   -1.016509
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.8297728      0.3125701      0.3018192
 Leave Link  202 at Tue Jul 27 10:05:00 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.42692-102.73146 -39.82955 -34.89314 -34.89057
 Alpha  occ. eigenvalues --  -34.85560 -19.80376 -19.80315 -19.76253 -19.76020
 Alpha  occ. eigenvalues --  -14.88259 -14.88087 -10.79835 -10.79777 -10.68841
 Alpha  occ. eigenvalues --  -10.68830 -10.61724 -10.61641  -9.80853  -7.45784
 Alpha  occ. eigenvalues --   -7.45658  -7.45655  -4.81241  -3.26138  -3.25648
 Alpha  occ. eigenvalues --   -3.18646  -1.32192  -1.32089  -1.23116  -1.22882
 Alpha  occ. eigenvalues --   -1.09218  -1.08934  -0.91209  -0.90906  -0.84382
 Alpha  occ. eigenvalues --   -0.80824  -0.80440  -0.77213  -0.77082  -0.67327
 Alpha  occ. eigenvalues --   -0.66851  -0.64973  -0.64605  -0.63790  -0.62605
 Alpha  occ. eigenvalues --   -0.61009  -0.59523  -0.59036  -0.58492  -0.57774
 Alpha  occ. eigenvalues --   -0.56088  -0.55282  -0.54654  -0.53965  -0.52584
 Alpha  occ. eigenvalues --   -0.52077  -0.51006  -0.49568  -0.48994  -0.48377
 Alpha  occ. eigenvalues --   -0.47067  -0.46414  -0.45193  -0.44652  -0.44172
 Alpha  occ. eigenvalues --   -0.42652  -0.41647  -0.38535  -0.33854  -0.32941
 Alpha  occ. eigenvalues --   -0.32903
 Alpha virt. eigenvalues --   -0.00873   0.00050   0.00328   0.01595   0.02055
 Alpha virt. eigenvalues --    0.02354   0.03093   0.03858   0.04129   0.04765
 Alpha virt. eigenvalues --    0.05585   0.06183   0.06240   0.06441   0.07492
 Alpha virt. eigenvalues --    0.07635   0.08179   0.08677   0.09180   0.09572
 Alpha virt. eigenvalues --    0.09862   0.10578   0.11082   0.11164   0.11666
 Alpha virt. eigenvalues --    0.12566   0.13051   0.13246   0.13677   0.13797
 Alpha virt. eigenvalues --    0.14339   0.14555   0.14627   0.15321   0.16053
 Alpha virt. eigenvalues --    0.16200   0.16604   0.17222   0.17410   0.17742
 Alpha virt. eigenvalues --    0.18077   0.18199   0.18481   0.19058   0.19680
 Alpha virt. eigenvalues --    0.19729   0.20134   0.20619   0.21299   0.21731
 Alpha virt. eigenvalues --    0.22238   0.22455   0.23341   0.23618   0.24225
 Alpha virt. eigenvalues --    0.24435   0.24889   0.25457   0.26190   0.26578
 Alpha virt. eigenvalues --    0.27083   0.27532   0.27916   0.28551   0.29313
 Alpha virt. eigenvalues --    0.29532   0.30450   0.30591   0.31294   0.32179
 Alpha virt. eigenvalues --    0.32371   0.32685   0.33426   0.33720   0.34550
 Alpha virt. eigenvalues --    0.34920   0.35414   0.36497   0.36601   0.37146
 Alpha virt. eigenvalues --    0.38291   0.38608   0.38965   0.40026   0.40727
 Alpha virt. eigenvalues --    0.41091   0.42161   0.43190   0.43768   0.44111
 Alpha virt. eigenvalues --    0.45012   0.45699   0.47224   0.48333   0.48422
 Alpha virt. eigenvalues --    0.49017   0.50495   0.52191   0.52863   0.54182
 Alpha virt. eigenvalues --    0.54985   0.56555   0.58249   0.59345   0.60582
 Alpha virt. eigenvalues --    0.62635   0.64132   0.72227   0.73986   0.74435
 Alpha virt. eigenvalues --    0.75892   0.77327   0.79291   0.79596   0.80803
 Alpha virt. eigenvalues --    0.81350   0.82356   0.83043   0.83707   0.84695
 Alpha virt. eigenvalues --    0.85933   0.86116   0.86461   0.87449   0.90275
 Alpha virt. eigenvalues --    0.91216   0.94239   0.96119   0.98359   1.00162
 Alpha virt. eigenvalues --    1.00848   1.02252   1.02742   1.05271   1.05439
 Alpha virt. eigenvalues --    1.06030   1.06511   1.08031   1.09107   1.09285
 Alpha virt. eigenvalues --    1.10303   1.11941   1.12285   1.13347   1.13764
 Alpha virt. eigenvalues --    1.14171   1.16623   1.17649   1.20454   1.21450
 Alpha virt. eigenvalues --    1.22097   1.22757   1.23364   1.24492   1.26013
 Alpha virt. eigenvalues --    1.26433   1.28049   1.28996   1.31159   1.32758
 Alpha virt. eigenvalues --    1.34370   1.35675   1.37173   1.38008   1.39559
 Alpha virt. eigenvalues --    1.40456   1.42115   1.42948   1.44367   1.46322
 Alpha virt. eigenvalues --    1.47527   1.48952   1.49834   1.52189   1.54169
 Alpha virt. eigenvalues --    1.56965   1.58252   1.59008   1.61473   1.62687
 Alpha virt. eigenvalues --    1.63290   1.67843   1.69722   1.70078   1.72637
 Alpha virt. eigenvalues --    1.74648   1.78169   1.78931   1.81620   1.83400
 Alpha virt. eigenvalues --    1.84212   1.88198   1.88807   1.90979   1.92532
 Alpha virt. eigenvalues --    1.93350   1.94517   1.96387   1.98133   1.98553
 Alpha virt. eigenvalues --    1.99988   2.01278   2.03807   2.04296   2.06691
 Alpha virt. eigenvalues --    2.09198   2.10769   2.11806   2.13357   2.13959
 Alpha virt. eigenvalues --    2.14670   2.15455   2.16335   2.18315   2.20755
 Alpha virt. eigenvalues --    2.23467   2.23948   2.25321   2.25615   2.26763
 Alpha virt. eigenvalues --    2.31271   2.34719   2.35148   2.37000   2.37662
 Alpha virt. eigenvalues --    2.38750   2.40960   2.42727   2.43569   2.45535
 Alpha virt. eigenvalues --    2.46136   2.46715   2.48159   2.48388   2.49908
 Alpha virt. eigenvalues --    2.51351   2.52586   2.53936   2.54830   2.55857
 Alpha virt. eigenvalues --    2.57231   2.57792   2.61053   2.63076   2.65180
 Alpha virt. eigenvalues --    2.67784   2.68704   2.69739   2.71582   2.73004
 Alpha virt. eigenvalues --    2.73530   2.76255   2.77495   2.78440   2.79059
 Alpha virt. eigenvalues --    2.81714   2.83972   2.84082   2.85800   2.86765
 Alpha virt. eigenvalues --    2.88812   2.90688   2.91425   2.93848   2.95766
 Alpha virt. eigenvalues --    2.99306   3.00836   3.01139   3.02072   3.02742
 Alpha virt. eigenvalues --    3.04971   3.06642   3.07731   3.11470   3.13220
 Alpha virt. eigenvalues --    3.16215   3.18130   3.21615   3.23693   3.34960
 Alpha virt. eigenvalues --    3.38210   3.40075   3.40981   3.49659   3.49779
 Alpha virt. eigenvalues --    3.51411   3.53445   3.59982   3.60579   3.63171
 Alpha virt. eigenvalues --    3.64281   3.66091   3.68262   3.69618   3.72598
 Alpha virt. eigenvalues --    3.96838   4.12707   4.23757   4.46332   4.51037
 Alpha virt. eigenvalues --    4.57795   4.60955   4.61910   4.65910   4.69046
 Alpha virt. eigenvalues --    4.70326   4.74882   4.88788   4.90164   4.93086
 Alpha virt. eigenvalues --    4.98267  40.83071
  Beta  occ. eigenvalues -- -325.42650-102.73149 -39.80002 -34.85669 -34.85571
  Beta  occ. eigenvalues --  -34.84782 -19.80373 -19.80311 -19.76088 -19.75853
  Beta  occ. eigenvalues --  -14.88049 -14.87887 -10.79838 -10.79782 -10.68845
  Beta  occ. eigenvalues --  -10.68835 -10.61725 -10.61637  -9.80856  -7.45788
  Beta  occ. eigenvalues --   -7.45661  -7.45658  -4.74530  -3.16586  -3.15615
  Beta  occ. eigenvalues --   -3.15522  -1.32088  -1.31987  -1.22882  -1.22630
  Beta  occ. eigenvalues --   -1.08878  -1.08577  -0.91118  -0.90788  -0.84385
  Beta  occ. eigenvalues --   -0.80761  -0.80363  -0.77068  -0.76792  -0.67164
  Beta  occ. eigenvalues --   -0.65578  -0.64355  -0.63597  -0.62544  -0.61611
  Beta  occ. eigenvalues --   -0.60140  -0.58780  -0.58382  -0.57285  -0.54766
  Beta  occ. eigenvalues --   -0.53854  -0.52580  -0.51968  -0.51627  -0.50912
  Beta  occ. eigenvalues --   -0.50597  -0.49237  -0.48946  -0.48352  -0.47114
  Beta  occ. eigenvalues --   -0.46398  -0.44955  -0.44406  -0.43798  -0.43410
  Beta  occ. eigenvalues --   -0.42134  -0.40993  -0.33487  -0.32910  -0.32862
  Beta virt. eigenvalues --   -0.03701  -0.00849   0.00117   0.00363   0.01606
  Beta virt. eigenvalues --    0.02069   0.02366   0.03102   0.03927   0.04133
  Beta virt. eigenvalues --    0.04799   0.05596   0.06196   0.06249   0.06454
  Beta virt. eigenvalues --    0.07497   0.07657   0.08194   0.08700   0.09218
  Beta virt. eigenvalues --    0.09581   0.09877   0.10588   0.11138   0.11209
  Beta virt. eigenvalues --    0.11677   0.12576   0.13062   0.13281   0.13693
  Beta virt. eigenvalues --    0.13812   0.14380   0.14573   0.14648   0.15347
  Beta virt. eigenvalues --    0.16164   0.16229   0.16613   0.17248   0.17429
  Beta virt. eigenvalues --    0.17772   0.18093   0.18241   0.18501   0.19110
  Beta virt. eigenvalues --    0.19694   0.19765   0.20194   0.20650   0.21353
  Beta virt. eigenvalues --    0.21795   0.22262   0.22488   0.23439   0.23675
  Beta virt. eigenvalues --    0.24293   0.24467   0.24926   0.25523   0.26268
  Beta virt. eigenvalues --    0.26639   0.27145   0.27601   0.27951   0.28595
  Beta virt. eigenvalues --    0.29336   0.29589   0.30513   0.30636   0.31325
  Beta virt. eigenvalues --    0.32211   0.32424   0.32717   0.33460   0.33762
  Beta virt. eigenvalues --    0.34589   0.34981   0.35453   0.36546   0.36632
  Beta virt. eigenvalues --    0.37219   0.38332   0.38674   0.39006   0.40101
  Beta virt. eigenvalues --    0.40796   0.41147   0.42296   0.43261   0.43862
  Beta virt. eigenvalues --    0.44166   0.45044   0.45731   0.47292   0.48433
  Beta virt. eigenvalues --    0.48530   0.49137   0.50589   0.52278   0.52966
  Beta virt. eigenvalues --    0.54286   0.55066   0.56668   0.58353   0.59579
  Beta virt. eigenvalues --    0.60763   0.62894   0.64220   0.72444   0.74016
  Beta virt. eigenvalues --    0.74451   0.76135   0.77555   0.79345   0.79607
  Beta virt. eigenvalues --    0.80862   0.81433   0.82431   0.83095   0.83827
  Beta virt. eigenvalues --    0.84727   0.86017   0.86140   0.86527   0.87487
  Beta virt. eigenvalues --    0.90511   0.91293   0.94337   0.96152   0.98498
  Beta virt. eigenvalues --    1.00261   1.00920   1.02294   1.02804   1.05331
  Beta virt. eigenvalues --    1.05470   1.06074   1.06756   1.08117   1.09269
  Beta virt. eigenvalues --    1.09493   1.10383   1.11986   1.12350   1.13415
  Beta virt. eigenvalues --    1.13825   1.14294   1.16809   1.17697   1.20590
  Beta virt. eigenvalues --    1.21615   1.22216   1.22797   1.23432   1.24552
  Beta virt. eigenvalues --    1.26090   1.26481   1.28062   1.29169   1.31218
  Beta virt. eigenvalues --    1.32818   1.34441   1.36043   1.37262   1.38070
  Beta virt. eigenvalues --    1.39672   1.40540   1.42227   1.43179   1.44460
  Beta virt. eigenvalues --    1.46506   1.47591   1.49096   1.49985   1.52243
  Beta virt. eigenvalues --    1.54270   1.57086   1.58386   1.59130   1.61507
  Beta virt. eigenvalues --    1.62771   1.63380   1.67957   1.69906   1.70153
  Beta virt. eigenvalues --    1.72926   1.74835   1.78320   1.79628   1.81947
  Beta virt. eigenvalues --    1.83718   1.84443   1.88317   1.88899   1.91045
  Beta virt. eigenvalues --    1.92705   1.93610   1.94590   1.96479   1.98264
  Beta virt. eigenvalues --    1.98606   2.00130   2.01381   2.03982   2.04562
  Beta virt. eigenvalues --    2.06806   2.09328   2.10886   2.11984   2.13515
  Beta virt. eigenvalues --    2.14008   2.14813   2.15573   2.16436   2.18491
  Beta virt. eigenvalues --    2.20851   2.23732   2.24038   2.25416   2.25654
  Beta virt. eigenvalues --    2.26797   2.31869   2.34948   2.35361   2.37178
  Beta virt. eigenvalues --    2.37935   2.38983   2.41855   2.43091   2.43822
  Beta virt. eigenvalues --    2.45651   2.46203   2.46861   2.48383   2.48640
  Beta virt. eigenvalues --    2.50133   2.51604   2.52799   2.54184   2.55001
  Beta virt. eigenvalues --    2.56027   2.57655   2.58733   2.61243   2.63595
  Beta virt. eigenvalues --    2.65373   2.67848   2.68788   2.70359   2.71693
  Beta virt. eigenvalues --    2.73652   2.74426   2.76388   2.77757   2.78705
  Beta virt. eigenvalues --    2.79421   2.82064   2.84125   2.84168   2.86017
  Beta virt. eigenvalues --    2.87060   2.90242   2.91106   2.91973   2.94346
  Beta virt. eigenvalues --    2.96313   2.99689   3.00976   3.01506   3.02181
  Beta virt. eigenvalues --    3.03368   3.05894   3.07731   3.08617   3.11975
  Beta virt. eigenvalues --    3.13489   3.16435   3.18590   3.21727   3.23756
  Beta virt. eigenvalues --    3.35133   3.38474   3.40089   3.41049   3.49733
  Beta virt. eigenvalues --    3.49818   3.51525   3.53500   3.60000   3.60585
  Beta virt. eigenvalues --    3.63183   3.64301   3.66134   3.68332   3.69684
  Beta virt. eigenvalues --    3.72685   3.97357   4.14405   4.25370   4.46416
  Beta virt. eigenvalues --    4.51108   4.57828   4.61082   4.61950   4.65997
  Beta virt. eigenvalues --    4.69121   4.70408   4.74932   4.88896   4.90226
  Beta virt. eigenvalues --    4.93186   4.98354  40.85065
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.547788  -0.139209   0.454191   0.403083   0.371825   0.039391
     2  C   -0.139209   6.891375  -0.053552  -0.104262   0.000668  -0.795115
     3  H    0.454191  -0.053552   0.507539  -0.032142  -0.030126  -0.029369
     4  H    0.403083  -0.104262  -0.032142   0.561922  -0.034748   0.065433
     5  H    0.371825   0.000668  -0.030126  -0.034748   0.511719  -0.029023
     6  C    0.039391  -0.795115  -0.029369   0.065433  -0.029023   5.848265
     7  O   -0.023687  -0.214102  -0.001823  -0.000355   0.000389   0.416678
     8  O   -0.010357  -0.028154   0.000709   0.000395  -0.001126   0.293247
     9  H    0.004307   0.033684   0.005214   0.000498  -0.004383  -0.053686
    10  N   -0.077658  -0.206255  -0.023637   0.026848  -0.003761   0.190809
    11  H   -0.021107   0.447859  -0.002664  -0.015768   0.008157  -0.122626
    12  H    0.021259  -0.091292  -0.002535  -0.000383   0.002472   0.027592
    13  H   -0.014263  -0.081067  -0.005092   0.001249   0.003943   0.033701
    14  H   -0.000349   0.001400  -0.000025  -0.000015   0.000079  -0.000496
    15  H   -0.000318   0.014582   0.000424  -0.000180   0.000037  -0.006662
    16  C   -0.001323   0.020562   0.000176  -0.000118   0.000379  -0.009992
    17  N   -0.005910   0.031048  -0.000617   0.000039   0.000381  -0.056323
    18  H    0.000690   0.000174   0.000181  -0.000025  -0.000109   0.000260
    19  O   -0.006932   0.023239  -0.000078  -0.000172   0.000232  -0.045853
    20  C    0.006443  -0.059556  -0.000255   0.000320  -0.000877   0.051322
    21  H    0.000099  -0.000605  -0.000017   0.000009  -0.000010  -0.000127
    22  H   -0.002221   0.004311  -0.000104  -0.000064   0.000045  -0.006633
    23  C   -0.004893   0.019464   0.000305  -0.000408   0.000098  -0.046105
    24  O   -0.000124   0.000026  -0.000002  -0.000001   0.000005  -0.000396
    25  H    0.000552  -0.004536  -0.000001   0.000020  -0.000041   0.003912
    26  H   -0.000098   0.000860   0.000005  -0.000008   0.000009  -0.000984
    27  Cu  -0.017815   0.383677   0.018250  -0.015707   0.005535  -0.384664
    28  Cl   0.006453  -0.062444  -0.002213   0.002200  -0.000994  -0.002492
               7          8          9         10         11         12
     1  C   -0.023687  -0.010357   0.004307  -0.077658  -0.021107   0.021259
     2  C   -0.214102  -0.028154   0.033684  -0.206255   0.447859  -0.091292
     3  H   -0.001823   0.000709   0.005214  -0.023637  -0.002664  -0.002535
     4  H   -0.000355   0.000395   0.000498   0.026848  -0.015768  -0.000383
     5  H    0.000389  -0.001126  -0.004383  -0.003761   0.008157   0.002472
     6  C    0.416678   0.293247  -0.053686   0.190809  -0.122626   0.027592
     7  O    8.122749  -0.050090   0.007580   0.015136   0.001124   0.000575
     8  O   -0.050090   7.986156   0.213551   0.003080   0.001684  -0.000114
     9  H    0.007580   0.213551   0.364699   0.004984  -0.004184   0.000306
    10  N    0.015136   0.003080   0.004984   7.188113  -0.054166   0.340239
    11  H    0.001124   0.001684  -0.004184  -0.054166   0.488028   0.005271
    12  H    0.000575  -0.000114   0.000306   0.340239   0.005271   0.320492
    13  H    0.007090  -0.000633   0.000082   0.372300  -0.007651  -0.017309
    14  H   -0.000104  -0.000001   0.000005   0.000181   0.000050  -0.000166
    15  H   -0.001067  -0.000003   0.000007  -0.015042   0.001030  -0.002416
    16  C   -0.003834  -0.000195  -0.000003  -0.020212   0.000377  -0.002378
    17  N    0.008305  -0.000128  -0.000422   0.056593   0.002152  -0.009904
    18  H   -0.001595   0.000005   0.000040  -0.004107   0.000063   0.000162
    19  O    0.027464  -0.001202  -0.000182   0.004755   0.002561  -0.000517
    20  C    0.014011   0.001100   0.000687   0.059476  -0.003440   0.005678
    21  H    0.000517   0.000006  -0.000002   0.001043  -0.000051  -0.000020
    22  H    0.000999   0.000074   0.000008  -0.003431   0.001341   0.001315
    23  C   -0.010893  -0.002192  -0.000611  -0.056586   0.003755  -0.000657
    24  O   -0.000514  -0.000032  -0.000006  -0.000588   0.000040  -0.000126
    25  H    0.000598   0.000040   0.000016   0.004265  -0.000248   0.000488
    26  H   -0.000231  -0.000020   0.000002  -0.000911   0.000071  -0.000008
    27  Cu   0.142541  -0.022429  -0.012406  -0.330458   0.029150  -0.015130
    28  Cl  -0.002570   0.003362   0.000247   0.049827  -0.007632   0.005062
              13         14         15         16         17         18
     1  C   -0.014263  -0.000349  -0.000318  -0.001323  -0.005910   0.000690
     2  C   -0.081067   0.001400   0.014582   0.020562   0.031048   0.000174
     3  H   -0.005092  -0.000025   0.000424   0.000176  -0.000617   0.000181
     4  H    0.001249  -0.000015  -0.000180  -0.000118   0.000039  -0.000025
     5  H    0.003943   0.000079   0.000037   0.000379   0.000381  -0.000109
     6  C    0.033701  -0.000496  -0.006662  -0.009992  -0.056323   0.000260
     7  O    0.007090  -0.000104  -0.001067  -0.003834   0.008305  -0.001595
     8  O   -0.000633  -0.000001  -0.000003  -0.000195  -0.000128   0.000005
     9  H    0.000082   0.000005   0.000007  -0.000003  -0.000422   0.000040
    10  N    0.372300   0.000181  -0.015042  -0.020212   0.056593  -0.004107
    11  H   -0.007651   0.000050   0.001030   0.000377   0.002152   0.000063
    12  H   -0.017309  -0.000166  -0.002416  -0.002378  -0.009904   0.000162
    13  H    0.329088  -0.000006  -0.003155  -0.004218  -0.003778  -0.000130
    14  H   -0.000006   0.506524   0.002254   0.448931  -0.001759  -0.044051
    15  H   -0.003155   0.002254   0.344910   0.019650   0.326724  -0.000770
    16  C   -0.004218   0.448931   0.019650   5.744227   0.219457   0.361291
    17  N   -0.003778  -0.001759   0.326724   0.219457   7.273013  -0.018564
    18  H   -0.000130  -0.044051  -0.000770   0.361291  -0.018564   0.545218
    19  O    0.001320  -0.001395  -0.000674  -0.053411   0.004630   0.006010
    20  C    0.014274  -0.082466  -0.074537  -0.756206  -0.418597   0.019904
    21  H    0.000185  -0.013850   0.000805   0.441960   0.018510  -0.043839
    22  H   -0.000143   0.000263  -0.022765  -0.002899   0.344114   0.001455
    23  C   -0.005788   0.001030   0.015452   0.246411   0.127723  -0.029251
    24  O    0.000062   0.001392  -0.000850   0.010680   0.008499  -0.003355
    25  H    0.000638  -0.018731  -0.000844  -0.118548  -0.132791   0.020653
    26  H   -0.000007   0.002692  -0.000117   0.001501   0.005105  -0.000476
    27  Cu  -0.038326   0.008425   0.023856  -0.057871  -0.308172  -0.002376
    28  Cl   0.004991   0.000262   0.000646   0.005996   0.011719  -0.001675
              19         20         21         22         23         24
     1  C   -0.006932   0.006443   0.000099  -0.002221  -0.004893  -0.000124
     2  C    0.023239  -0.059556  -0.000605   0.004311   0.019464   0.000026
     3  H   -0.000078  -0.000255  -0.000017  -0.000104   0.000305  -0.000002
     4  H   -0.000172   0.000320   0.000009  -0.000064  -0.000408  -0.000001
     5  H    0.000232  -0.000877  -0.000010   0.000045   0.000098   0.000005
     6  C   -0.045853   0.051322  -0.000127  -0.006633  -0.046105  -0.000396
     7  O    0.027464   0.014011   0.000517   0.000999  -0.010893  -0.000514
     8  O   -0.001202   0.001100   0.000006   0.000074  -0.002192  -0.000032
     9  H   -0.000182   0.000687  -0.000002   0.000008  -0.000611  -0.000006
    10  N    0.004755   0.059476   0.001043  -0.003431  -0.056586  -0.000588
    11  H    0.002561  -0.003440  -0.000051   0.001341   0.003755   0.000040
    12  H   -0.000517   0.005678  -0.000020   0.001315  -0.000657  -0.000126
    13  H    0.001320   0.014274   0.000185  -0.000143  -0.005788   0.000062
    14  H   -0.001395  -0.082466  -0.013850   0.000263   0.001030   0.001392
    15  H   -0.000674  -0.074537   0.000805  -0.022765   0.015452  -0.000850
    16  C   -0.053411  -0.756206   0.441960  -0.002899   0.246411   0.010680
    17  N    0.004630  -0.418597   0.018510   0.344114   0.127723   0.008499
    18  H    0.006010   0.019904  -0.043839   0.001455  -0.029251  -0.003355
    19  O    8.091584  -0.009784   0.000739   0.010492   0.325010  -0.071513
    20  C   -0.009784   7.680359  -0.089668  -0.046257  -0.966839  -0.072939
    21  H    0.000739  -0.089668   0.521805  -0.001674   0.006174   0.009084
    22  H    0.010492  -0.046257  -0.001674   0.323490   0.022181  -0.000708
    23  C    0.325010  -0.966839   0.006174   0.022181   5.713074   0.325586
    24  O   -0.071513  -0.072939   0.009084  -0.000708   0.325586   8.005328
    25  H    0.005937   0.642106  -0.012961  -0.006115  -0.163612   0.002757
    26  H    0.006655   0.025147   0.001218   0.002299  -0.038058   0.226959
    27  Cu   0.115618   0.255572  -0.005737  -0.052869  -0.247928  -0.028321
    28  Cl   0.000753  -0.046143   0.000354   0.005100   0.014489   0.002753
              25         26         27         28
     1  C    0.000552  -0.000098  -0.017815   0.006453
     2  C   -0.004536   0.000860   0.383677  -0.062444
     3  H   -0.000001   0.000005   0.018250  -0.002213
     4  H    0.000020  -0.000008  -0.015707   0.002200
     5  H   -0.000041   0.000009   0.005535  -0.000994
     6  C    0.003912  -0.000984  -0.384664  -0.002492
     7  O    0.000598  -0.000231   0.142541  -0.002570
     8  O    0.000040  -0.000020  -0.022429   0.003362
     9  H    0.000016   0.000002  -0.012406   0.000247
    10  N    0.004265  -0.000911  -0.330458   0.049827
    11  H   -0.000248   0.000071   0.029150  -0.007632
    12  H    0.000488  -0.000008  -0.015130   0.005062
    13  H    0.000638  -0.000007  -0.038326   0.004991
    14  H   -0.018731   0.002692   0.008425   0.000262
    15  H   -0.000844  -0.000117   0.023856   0.000646
    16  C   -0.118548   0.001501  -0.057871   0.005996
    17  N   -0.132791   0.005105  -0.308172   0.011719
    18  H    0.020653  -0.000476  -0.002376  -0.001675
    19  O    0.005937   0.006655   0.115618   0.000753
    20  C    0.642106   0.025147   0.255572  -0.046143
    21  H   -0.012961   0.001218  -0.005737   0.000354
    22  H   -0.006115   0.002299  -0.052869   0.005100
    23  C   -0.163612  -0.038058  -0.247928   0.014489
    24  O    0.002757   0.226959  -0.028321   0.002753
    25  H    0.538943  -0.012170   0.039723  -0.004962
    26  H   -0.012170   0.342415  -0.012740   0.000700
    27  Cu   0.039723  -0.012740  29.419785  -0.014387
    28  Cl  -0.004962   0.000700  -0.014387  17.707509
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.003889   0.010883  -0.000350   0.000020   0.000440  -0.009205
     2  C    0.010883  -0.076667  -0.000709   0.004453  -0.002033   0.078044
     3  H   -0.000350  -0.000709   0.000243   0.000150  -0.000142   0.002011
     4  H    0.000020   0.004453   0.000150   0.000256   0.000358  -0.005514
     5  H    0.000440  -0.002033  -0.000142   0.000358  -0.000220   0.001648
     6  C   -0.009205   0.078044   0.002011  -0.005514   0.001648  -0.078671
     7  O    0.002437  -0.001462  -0.000008   0.000005   0.000086  -0.001519
     8  O    0.001442  -0.003491  -0.000047   0.000260   0.000025   0.000150
     9  H   -0.000684  -0.001521  -0.000038   0.000012  -0.000116   0.003215
    10  N   -0.005252   0.018243   0.000010  -0.001029   0.000701  -0.020901
    11  H    0.001618  -0.008571  -0.000330   0.000893  -0.000196   0.008257
    12  H    0.000047   0.000907  -0.000007  -0.000034   0.000052  -0.001050
    13  H    0.000213   0.002230   0.000150  -0.000145   0.000074  -0.002475
    14  H    0.000004  -0.000054   0.000000   0.000001  -0.000001   0.000089
    15  H   -0.000069  -0.000465  -0.000017   0.000020  -0.000036   0.000504
    16  C   -0.000327   0.000992   0.000011  -0.000008  -0.000022  -0.000613
    17  N    0.001719  -0.004722  -0.000034   0.000040   0.000019   0.003984
    18  H   -0.000046   0.000301  -0.000007   0.000000   0.000010  -0.000395
    19  O   -0.000176   0.000975   0.000030  -0.000015  -0.000002   0.000071
    20  C    0.000407   0.001175   0.000018  -0.000013   0.000080  -0.001890
    21  H    0.000004   0.000017   0.000001   0.000000   0.000000  -0.000007
    22  H    0.000177  -0.000352   0.000006   0.000002   0.000003   0.000336
    23  C    0.000597  -0.004980  -0.000021   0.000042  -0.000051   0.005446
    24  O   -0.000007   0.000098   0.000000  -0.000001   0.000001  -0.000087
    25  H   -0.000031   0.000192   0.000001   0.000000   0.000000  -0.000194
    26  H    0.000004  -0.000008   0.000000   0.000000   0.000000   0.000016
    27  Cu   0.001163  -0.021019  -0.000815   0.001090  -0.000635   0.024133
    28  Cl   0.000523   0.000976   0.000090  -0.000082   0.000042  -0.001553
               7          8          9         10         11         12
     1  C    0.002437   0.001442  -0.000684  -0.005252   0.001618   0.000047
     2  C   -0.001462  -0.003491  -0.001521   0.018243  -0.008571   0.000907
     3  H   -0.000008  -0.000047  -0.000038   0.000010  -0.000330  -0.000007
     4  H    0.000005   0.000260   0.000012  -0.001029   0.000893  -0.000034
     5  H    0.000086   0.000025  -0.000116   0.000701  -0.000196   0.000052
     6  C   -0.001519   0.000150   0.003215  -0.020901   0.008257  -0.001050
     7  O    0.073202  -0.000162  -0.000056  -0.020497   0.000184   0.000535
     8  O   -0.000162   0.003140  -0.000953   0.000139  -0.000113   0.000059
     9  H   -0.000056  -0.000953   0.000890   0.000423  -0.000358  -0.000018
    10  N   -0.020497   0.000139   0.000423   0.123964   0.002933  -0.002578
    11  H    0.000184  -0.000113  -0.000358   0.002933  -0.001649   0.000031
    12  H    0.000535   0.000059  -0.000018  -0.002578   0.000031  -0.001871
    13  H   -0.000038   0.000035   0.000021  -0.004530   0.000439   0.000322
    14  H   -0.000018  -0.000001   0.000000   0.000105  -0.000008  -0.000002
    15  H   -0.000217  -0.000014  -0.000003   0.002156  -0.000071  -0.000114
    16  C   -0.000613  -0.000014   0.000011   0.001715   0.000071  -0.000203
    17  N    0.003748  -0.000027  -0.000040  -0.022218  -0.000296   0.001140
    18  H    0.000322   0.000017  -0.000005  -0.000282   0.000019  -0.000004
    19  O   -0.011144  -0.000099   0.000048   0.005399  -0.000019  -0.000207
    20  C    0.001602   0.000074  -0.000008  -0.005321   0.000039   0.000093
    21  H   -0.000064  -0.000001   0.000000  -0.000015   0.000000  -0.000008
    22  H   -0.000176  -0.000003  -0.000001  -0.000301  -0.000053   0.000042
    23  C   -0.000729  -0.000088  -0.000012   0.002131  -0.000397   0.000289
    24  O   -0.000074   0.000001   0.000001  -0.000042   0.000007  -0.000003
    25  H   -0.000053   0.000000   0.000000   0.000107   0.000010  -0.000039
    26  H    0.000026   0.000000   0.000000  -0.000036  -0.000001   0.000002
    27  Cu  -0.009491  -0.000554  -0.000128   0.001555  -0.002829   0.000184
    28  Cl  -0.001402  -0.000039   0.000033  -0.002658   0.000269   0.000085
              13         14         15         16         17         18
     1  C    0.000213   0.000004  -0.000069  -0.000327   0.001719  -0.000046
     2  C    0.002230  -0.000054  -0.000465   0.000992  -0.004722   0.000301
     3  H    0.000150   0.000000  -0.000017   0.000011  -0.000034  -0.000007
     4  H   -0.000145   0.000001   0.000020  -0.000008   0.000040   0.000000
     5  H    0.000074  -0.000001  -0.000036  -0.000022   0.000019   0.000010
     6  C   -0.002475   0.000089   0.000504  -0.000613   0.003984  -0.000395
     7  O   -0.000038  -0.000018  -0.000217  -0.000613   0.003748   0.000322
     8  O    0.000035  -0.000001  -0.000014  -0.000014  -0.000027   0.000017
     9  H    0.000021   0.000000  -0.000003   0.000011  -0.000040  -0.000005
    10  N   -0.004530   0.000105   0.002156   0.001715  -0.022218  -0.000282
    11  H    0.000439  -0.000008  -0.000071   0.000071  -0.000296   0.000019
    12  H    0.000322  -0.000002  -0.000114  -0.000203   0.001140  -0.000004
    13  H   -0.003134   0.000007   0.000040  -0.000059   0.000195   0.000043
    14  H    0.000007  -0.000155   0.000144   0.000734  -0.000492   0.000039
    15  H    0.000040   0.000144  -0.002471  -0.000087  -0.001159  -0.000157
    16  C   -0.000059   0.000734  -0.000087  -0.006859   0.002870  -0.001261
    17  N    0.000195  -0.000492  -0.001159   0.002870   0.112117   0.001523
    18  H    0.000043   0.000039  -0.000157  -0.001261   0.001523  -0.000089
    19  O   -0.000297   0.000176   0.000683   0.005121  -0.016573  -0.000455
    20  C   -0.000006  -0.000741  -0.000129   0.005565  -0.000946   0.000942
    21  H   -0.000016   0.000091   0.000007   0.001136   0.000247  -0.000044
    22  H   -0.000110  -0.000080   0.000427   0.000663  -0.004100   0.000157
    23  C    0.000151  -0.000377  -0.000123  -0.000798  -0.012173   0.001227
    24  O   -0.000008   0.000061   0.000090   0.002311   0.000376  -0.000154
    25  H   -0.000017   0.000088  -0.000072  -0.001240   0.000194  -0.000140
    26  H    0.000003  -0.000054  -0.000006  -0.001009  -0.000323   0.000097
    27  Cu   0.004097   0.000580  -0.001719  -0.007099   0.009864  -0.001637
    28  Cl  -0.000384  -0.000011   0.000322   0.000453  -0.004093   0.000090
              19         20         21         22         23         24
     1  C   -0.000176   0.000407   0.000004   0.000177   0.000597  -0.000007
     2  C    0.000975   0.001175   0.000017  -0.000352  -0.004980   0.000098
     3  H    0.000030   0.000018   0.000001   0.000006  -0.000021   0.000000
     4  H   -0.000015  -0.000013   0.000000   0.000002   0.000042  -0.000001
     5  H   -0.000002   0.000080   0.000000   0.000003  -0.000051   0.000001
     6  C    0.000071  -0.001890  -0.000007   0.000336   0.005446  -0.000087
     7  O   -0.011144   0.001602  -0.000064  -0.000176  -0.000729  -0.000074
     8  O   -0.000099   0.000074  -0.000001  -0.000003  -0.000088   0.000001
     9  H    0.000048  -0.000008   0.000000  -0.000001  -0.000012   0.000001
    10  N    0.005399  -0.005321  -0.000015  -0.000301   0.002131  -0.000042
    11  H   -0.000019   0.000039   0.000000  -0.000053  -0.000397   0.000007
    12  H   -0.000207   0.000093  -0.000008   0.000042   0.000289  -0.000003
    13  H   -0.000297  -0.000006  -0.000016  -0.000110   0.000151  -0.000008
    14  H    0.000176  -0.000741   0.000091  -0.000080  -0.000377   0.000061
    15  H    0.000683  -0.000129   0.000007   0.000427  -0.000123   0.000090
    16  C    0.005121   0.005565   0.001136   0.000663  -0.000798   0.002311
    17  N   -0.016573  -0.000946   0.000247  -0.004100  -0.012173   0.000376
    18  H   -0.000455   0.000942  -0.000044   0.000157   0.001227  -0.000154
    19  O    0.081681  -0.014551  -0.000079  -0.000341   0.000471   0.000615
    20  C   -0.014551  -0.010885  -0.001691  -0.000319   0.015825  -0.004617
    21  H   -0.000079  -0.001691   0.000038  -0.000056   0.000181   0.000126
    22  H   -0.000341  -0.000319  -0.000056  -0.003174  -0.001421  -0.000002
    23  C    0.000471   0.015825   0.000181  -0.001421  -0.020877  -0.000830
    24  O    0.000615  -0.004617   0.000126  -0.000002  -0.000830   0.003384
    25  H   -0.000182   0.000779  -0.000110   0.000343   0.002699  -0.000247
    26  H   -0.000122   0.001280  -0.000125  -0.000034   0.000813  -0.001285
    27  Cu  -0.016069   0.004066   0.000341   0.006200   0.018134  -0.000570
    28  Cl  -0.000248  -0.000066  -0.000018  -0.000587  -0.001931   0.000016
              25         26         27         28
     1  C   -0.000031   0.000004   0.001163   0.000523
     2  C    0.000192  -0.000008  -0.021019   0.000976
     3  H    0.000001   0.000000  -0.000815   0.000090
     4  H    0.000000   0.000000   0.001090  -0.000082
     5  H    0.000000   0.000000  -0.000635   0.000042
     6  C   -0.000194   0.000016   0.024133  -0.001553
     7  O   -0.000053   0.000026  -0.009491  -0.001402
     8  O    0.000000   0.000000  -0.000554  -0.000039
     9  H    0.000000   0.000000  -0.000128   0.000033
    10  N    0.000107  -0.000036   0.001555  -0.002658
    11  H    0.000010  -0.000001  -0.002829   0.000269
    12  H   -0.000039   0.000002   0.000184   0.000085
    13  H   -0.000017   0.000003   0.004097  -0.000384
    14  H    0.000088  -0.000054   0.000580  -0.000011
    15  H   -0.000072  -0.000006  -0.001719   0.000322
    16  C   -0.001240  -0.001009  -0.007099   0.000453
    17  N    0.000194  -0.000323   0.009864  -0.004093
    18  H   -0.000140   0.000097  -0.001637   0.000090
    19  O   -0.000182  -0.000122  -0.016069  -0.000248
    20  C    0.000779   0.001280   0.004066  -0.000066
    21  H   -0.000110  -0.000125   0.000341  -0.000018
    22  H    0.000343  -0.000034   0.006200  -0.000587
    23  C    0.002699   0.000813   0.018134  -0.001931
    24  O   -0.000247  -0.001285  -0.000570   0.000016
    25  H    0.001008   0.000140  -0.002411   0.000175
    26  H    0.000140   0.001401   0.000591  -0.000052
    27  Cu  -0.002411   0.000591   0.781290   0.014409
    28  Cl   0.000175  -0.000052   0.014409  -0.007489
 Mulliken charges and spin densities:
               1          2
     1  C   -0.529815   0.001663
     2  C   -0.032780  -0.006568
     3  H    0.197256   0.000195
     4  H    0.142340   0.000763
     5  H    0.199225   0.000088
     6  C    0.619937   0.003830
     7  O   -0.454893   0.034425
     8  O   -0.386731  -0.000264
     9  H    0.439968   0.000716
    10  N   -0.520840   0.073921
    11  H    0.246823  -0.000122
    12  H    0.412042  -0.002351
    13  H    0.412643  -0.003199
    14  H    0.189926   0.000123
    15  H    0.379023  -0.002535
    16  C   -0.490389   0.001439
    17  N   -0.481046   0.070839
    18  H    0.194216   0.000111
    19  O   -0.435285   0.034691
    20  C   -0.148836  -0.009237
    21  H    0.166053  -0.000044
    22  H    0.428394  -0.002754
    23  C    0.753069   0.003199
    24  O   -0.413695  -0.000841
    25  H    0.214911   0.001001
    26  H    0.450188   0.001317
    27  Cu   0.125205   0.802722
    28  Cl  -0.676911  -0.003128
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.009007   0.002709
     2  C    0.214044  -0.006690
     6  C    0.619937   0.003830
     7  O   -0.454893   0.034425
     8  O    0.053237   0.000452
    10  N    0.303844   0.068371
    16  C    0.059806   0.001628
    17  N    0.326371   0.065551
    19  O   -0.435285   0.034691
    20  C    0.066075  -0.008237
    23  C    0.753069   0.003199
    24  O    0.036493   0.000477
    27  Cu   0.125205   0.802722
    28  Cl  -0.676911  -0.003128
 APT charges:
               1
     1  C    0.011381
     2  C    0.269308
     3  H    0.030538
     4  H   -0.000074
     5  H    0.014035
     6  C    1.585070
     7  O   -1.191022
     8  O   -0.975332
     9  H    0.460901
    10  N   -0.706512
    11  H    0.051271
    12  H    0.239966
    13  H    0.259893
    14  H    0.019641
    15  H    0.246454
    16  C    0.038008
    17  N   -0.713382
    18  H    0.018950
    19  O   -1.179476
    20  C    0.254537
    21  H    0.025178
    22  H    0.263528
    23  C    1.603473
    24  O   -0.973482
    25  H    0.003839
    26  H    0.448336
    27  Cu   1.895328
    28  Cl  -1.000356
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.055880
     2  C    0.320580
     6  C    1.585070
     7  O   -1.191022
     8  O   -0.514431
    10  N   -0.206654
    16  C    0.101777
    17  N   -0.203399
    19  O   -1.179476
    20  C    0.258376
    23  C    1.603473
    24  O   -0.525146
    27  Cu   1.895328
    28  Cl  -1.000356
 Electronic spatial extent (au):  <R**2>=           4005.2477
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -1.4735    Y=             15.0638    Z=             -5.9031  Tot=             16.2461
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -9.0542   YY=           -106.2241   ZZ=            -94.9745
   XY=              2.3784   XZ=              4.2811   YZ=             -9.9309
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             61.0301   YY=            -36.1398   ZZ=            -24.8903
   XY=              2.3784   XZ=              4.2811   YZ=             -9.9309
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -24.9971  YYY=             80.7383  ZZZ=            -36.3853  XYY=             -8.4528
  XXY=             52.4760  XXZ=              3.1038  XZZ=             -3.5547  YZZ=             27.0796
  YYZ=             12.3994  XYZ=             -5.8944
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1770.6157 YYYY=          -1062.8217 ZZZZ=           -724.5384 XXXY=             21.3882
 XXXZ=             41.4979 YYYX=             17.5776 YYYZ=            -80.8515 ZZZX=             11.4928
 ZZZY=            -39.2387 XXYY=           -659.8699 XXZZ=           -630.4576 YYZZ=           -293.5394
 XXYZ=              1.3858 YYXZ=             14.0159 ZZXY=              5.3672
 N-N= 1.571376707120D+03 E-N=-9.649857386248D+03  KE= 2.739150464189D+03
  Exact polarizability: 182.207  -0.749 142.743  -0.585  -3.619 143.163
 Approx polarizability: 153.289  -1.354 127.147  -0.046  -1.951 129.673
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.00100       1.12480       0.40136       0.37519
     2  C(13)             -0.00217      -2.44306      -0.87174      -0.81492
     3  H(1)               0.00021       0.92123       0.32872       0.30729
     4  H(1)               0.00046       2.05605       0.73365       0.68582
     5  H(1)              -0.00003      -0.11179      -0.03989      -0.03729
     6  C(13)             -0.00233      -2.61518      -0.93316      -0.87233
     7  O(17)              0.05284     -32.03436     -11.43066     -10.68551
     8  O(17)              0.00407      -2.46818      -0.88071      -0.82330
     9  H(1)               0.00037       1.65036       0.58889       0.55050
    10  N(14)              0.06915      22.34342       7.97269       7.45296
    11  H(1)              -0.00004      -0.19869      -0.07090      -0.06628
    12  H(1)              -0.00113      -5.06274      -1.80651      -1.68875
    13  H(1)              -0.00150      -6.70771      -2.39348      -2.23745
    14  H(1)               0.00005       0.23778       0.08485       0.07932
    15  H(1)              -0.00121      -5.42562      -1.93600      -1.80979
    16  C(13)             -0.00012      -0.13804      -0.04925      -0.04604
    17  N(14)              0.06683      21.59430       7.70538       7.20308
    18  H(1)              -0.00002      -0.09972      -0.03558      -0.03326
    19  O(17)              0.05612     -34.01756     -12.13831     -11.34704
    20  C(13)             -0.00192      -2.16306      -0.77183      -0.72152
    21  H(1)               0.00007       0.32607       0.11635       0.10877
    22  H(1)              -0.00142      -6.32684      -2.25757      -2.11041
    23  C(13)             -0.00236      -2.65258      -0.94651      -0.88481
    24  O(17)              0.00481      -2.91326      -1.03952      -0.97176
    25  H(1)               0.00069       3.09065       1.10282       1.03093
    26  H(1)               0.00044       1.94679       0.69466       0.64938
    27  Cu(63)            -0.00258      -3.05992      -1.09186      -1.02068
    28  Cl(35)            -0.00286      -1.25575      -0.44808      -0.41887
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.004298     -0.001971     -0.002327
     2   Atom        0.010436     -0.007064     -0.003372
     3   Atom        0.002166     -0.001166     -0.001000
     4   Atom        0.002308     -0.001024     -0.001284
     5   Atom        0.001699      0.000033     -0.001733
     6   Atom        0.012158     -0.014460      0.002303
     7   Atom        0.009444     -0.078420      0.068976
     8   Atom        0.009104     -0.007349     -0.001755
     9   Atom        0.002424     -0.001602     -0.000822
    10   Atom        0.066579     -0.029730     -0.036850
    11   Atom        0.007289     -0.003496     -0.003793
    12   Atom       -0.003382      0.013627     -0.010244
    13   Atom       -0.002093     -0.010915      0.013008
    14   Atom        0.000994      0.000631     -0.001626
    15   Atom       -0.002928      0.000867      0.002061
    16   Atom        0.002107      0.000118     -0.002225
    17   Atom        0.064944     -0.067590      0.002646
    18   Atom        0.000215      0.002764     -0.002979
    19   Atom        0.039369     -0.073690      0.034321
    20   Atom        0.009880     -0.006417     -0.003464
    21   Atom        0.001671     -0.000254     -0.001417
    22   Atom       -0.000399     -0.005666      0.006065
    23   Atom        0.012578     -0.013234      0.000655
    24   Atom        0.008553     -0.006877     -0.001676
    25   Atom        0.005343     -0.003331     -0.002012
    26   Atom        0.002570     -0.001598     -0.000972
    27   Atom        2.045264     -3.246175      1.200911
    28   Atom       -0.004953      0.009169     -0.004216
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.003053      0.000537      0.000186
     2   Atom        0.002503      0.000877     -0.001373
     3   Atom        0.001677     -0.001488     -0.000752
     4   Atom        0.000673      0.000082     -0.000084
     5   Atom        0.002541      0.000264      0.000256
     6   Atom        0.002296      0.003497     -0.000700
     7   Atom       -0.006975      0.129890     -0.004120
     8   Atom       -0.001865      0.003314     -0.001403
     9   Atom        0.000303      0.001471     -0.000071
    10   Atom        0.086831     -0.078295     -0.046516
    11   Atom       -0.002528     -0.002446      0.000101
    12   Atom        0.008348     -0.005988     -0.006128
    13   Atom        0.005160     -0.012145     -0.001564
    14   Atom       -0.002689      0.000846     -0.000731
    15   Atom       -0.003815      0.007926     -0.013853
    16   Atom       -0.003966     -0.000212      0.000094
    17   Atom       -0.032396      0.105083     -0.024720
    18   Atom       -0.004594     -0.000712      0.001056
    19   Atom        0.029081     -0.126459     -0.019462
    20   Atom       -0.003005     -0.001373     -0.002035
    21   Atom       -0.002026     -0.000501      0.000331
    22   Atom        0.002377      0.014741      0.008083
    23   Atom       -0.002675     -0.002292     -0.005383
    24   Atom        0.000668     -0.003734     -0.002254
    25   Atom       -0.000270      0.001575     -0.000112
    26   Atom        0.000002     -0.001261     -0.000118
    27   Atom        0.874858      0.126378     -2.199558
    28   Atom       -0.000685     -0.000346      0.007034
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0032    -0.431    -0.154    -0.144 -0.3785  0.9249  0.0351
     1 C(13)  Bbb    -0.0024    -0.318    -0.113    -0.106 -0.0531 -0.0595  0.9968
              Bcc     0.0056     0.749     0.267     0.250  0.9241  0.3754  0.0716
 
              Baa    -0.0079    -1.060    -0.378    -0.354 -0.1431  0.9391  0.3123
     2 C(13)  Bbb    -0.0029    -0.392    -0.140    -0.131 -0.0031 -0.3160  0.9488
              Bcc     0.0108     1.452     0.518     0.484  0.9897  0.1348  0.0481
 
              Baa    -0.0019    -1.019    -0.364    -0.340 -0.2461  0.9053  0.3461
     3 H(1)   Bbb    -0.0016    -0.838    -0.299    -0.280  0.4423 -0.2128  0.8712
              Bcc     0.0035     1.857     0.663     0.619  0.8624  0.3675 -0.3481
 
              Baa    -0.0013    -0.713    -0.255    -0.238 -0.1050  0.4617  0.8808
     4 H(1)   Bbb    -0.0011    -0.588    -0.210    -0.196 -0.1596  0.8664 -0.4732
              Bcc     0.0024     1.302     0.465     0.434  0.9816  0.1902  0.0173
 
              Baa    -0.0018    -0.982    -0.350    -0.328 -0.4671  0.7061 -0.5322
     5 H(1)   Bbb    -0.0017    -0.920    -0.328    -0.307 -0.3602  0.3977  0.8438
              Bcc     0.0036     1.902     0.679     0.635  0.8075  0.5859  0.0685
 
              Baa    -0.0147    -1.975    -0.705    -0.659 -0.0927  0.9939  0.0599
     6 C(13)  Bbb     0.0013     0.175     0.062     0.058 -0.2893 -0.0845  0.9535
              Bcc     0.0134     1.800     0.642     0.600  0.9527  0.0711  0.2954
 
              Baa    -0.0946     6.843     2.442     2.283  0.7727  0.1783 -0.6092
     7 O(17)  Bbb    -0.0781     5.653     2.017     1.886 -0.1210  0.9835  0.1344
              Bcc     0.1727   -12.496    -4.459    -4.168  0.6231 -0.0301  0.7815
 
              Baa    -0.0078     0.561     0.200     0.187  0.0710  0.9793  0.1897
     8 O(17)  Bbb    -0.0025     0.184     0.066     0.062 -0.2937 -0.1612  0.9422
              Bcc     0.0103    -0.746    -0.266    -0.249  0.9532 -0.1227  0.2762
 
              Baa    -0.0017    -0.913    -0.326    -0.305 -0.2165  0.8774  0.4280
     9 H(1)   Bbb    -0.0013    -0.691    -0.246    -0.230 -0.2895 -0.4764  0.8302
              Bcc     0.0030     1.604     0.572     0.535  0.9324  0.0558  0.3572
 
              Baa    -0.0809    -3.121    -1.114    -1.041 -0.4414  0.8847  0.1497
    10 N(14)  Bbb    -0.0790    -3.045    -1.087    -1.016  0.4407  0.0684  0.8950
              Bcc     0.1599     6.166     2.200     2.057  0.7816  0.4610 -0.4201
 
              Baa    -0.0046    -2.456    -0.876    -0.819  0.2799  0.5681  0.7739
    11 H(1)   Bbb    -0.0037    -1.989    -0.710    -0.663  0.0490  0.7966 -0.6025
              Bcc     0.0083     4.445     1.586     1.483  0.9588 -0.2066 -0.1951
 
              Baa    -0.0138    -7.351    -2.623    -2.452  0.4640  0.0564  0.8841
    12 H(1)   Bbb    -0.0054    -2.898    -1.034    -0.967  0.7929 -0.4715 -0.3861
              Bcc     0.0192    10.249     3.657     3.419  0.3951  0.8801 -0.2634
 
              Baa    -0.0141    -7.500    -2.676    -2.502 -0.5532  0.8083 -0.2015
    13 H(1)   Bbb    -0.0062    -3.303    -1.179    -1.102  0.6693  0.5753  0.4703
              Bcc     0.0202    10.803     3.855     3.604 -0.4960 -0.1253  0.8592
 
              Baa    -0.0019    -1.022    -0.365    -0.341  0.6325  0.4976 -0.5935
    14 H(1)   Bbb    -0.0018    -0.974    -0.348    -0.325  0.2947  0.5540  0.7786
              Bcc     0.0037     1.996     0.712     0.666  0.7163 -0.6674  0.2038
 
              Baa    -0.0133    -7.115    -2.539    -2.373 -0.3224  0.6151  0.7195
    15 H(1)   Bbb    -0.0053    -2.816    -1.005    -0.939  0.8733  0.4866 -0.0247
              Bcc     0.0186     9.931     3.544     3.313  0.3653 -0.6203  0.6941
 
              Baa    -0.0030    -0.400    -0.143    -0.133  0.6150  0.7849  0.0751
    16 C(13)  Bbb    -0.0022    -0.299    -0.107    -0.100 -0.0224 -0.0778  0.9967
              Bcc     0.0052     0.699     0.249     0.233  0.7882 -0.6147 -0.0302
 
              Baa    -0.0760    -2.932    -1.046    -0.978 -0.4683  0.4427  0.7647
    17 N(14)  Bbb    -0.0750    -2.892    -1.032    -0.965  0.4006  0.8778 -0.2628
              Bcc     0.1510     5.823     2.078     1.943  0.7875 -0.1833  0.5884
 
              Baa    -0.0033    -1.767    -0.630    -0.589  0.6930  0.5949 -0.4072
    18 H(1)   Bbb    -0.0031    -1.664    -0.594    -0.555  0.4012  0.1511  0.9035
              Bcc     0.0064     3.430     1.224     1.144 -0.5990  0.7895  0.1340
 
              Baa    -0.0926     6.698     2.390     2.234  0.6762 -0.4121  0.6107
    19 O(17)  Bbb    -0.0757     5.474     1.953     1.826  0.1986  0.9002  0.3876
              Bcc     0.1682   -12.172    -4.343    -4.060  0.7095  0.1408 -0.6905
 
              Baa    -0.0081    -1.082    -0.386    -0.361  0.1810  0.8782  0.4427
    20 C(13)  Bbb    -0.0024    -0.326    -0.116    -0.109 -0.0098 -0.4485  0.8937
              Bcc     0.0105     1.408     0.502     0.469  0.9834 -0.1661 -0.0725
 
              Baa    -0.0015    -0.821    -0.293    -0.274  0.4775  0.8287 -0.2921
    21 H(1)   Bbb    -0.0015    -0.797    -0.285    -0.266  0.2655  0.1808  0.9470
              Bcc     0.0030     1.618     0.577     0.540  0.8375 -0.5298 -0.1337
 
              Baa    -0.0139    -7.412    -2.645    -2.473 -0.6211 -0.4505  0.6412
    22 H(1)   Bbb    -0.0064    -3.413    -1.218    -1.138 -0.5302  0.8442  0.0796
              Bcc     0.0203    10.826     3.863     3.611  0.5772  0.2905  0.7632
 
              Baa    -0.0155    -2.074    -0.740    -0.692  0.1163  0.9369  0.3296
    23 C(13)  Bbb     0.0023     0.314     0.112     0.105  0.1191 -0.3426  0.9319
              Bcc     0.0131     1.760     0.628     0.587  0.9860 -0.0691 -0.1515
 
              Baa    -0.0078     0.561     0.200     0.187  0.0475  0.9266  0.3731
    24 O(17)  Bbb    -0.0021     0.154     0.055     0.051  0.3273 -0.3674  0.8706
              Bcc     0.0099    -0.715    -0.255    -0.238  0.9437  0.0808 -0.3207
 
              Baa    -0.0033    -1.784    -0.636    -0.595  0.0200  0.9980  0.0606
    25 H(1)   Bbb    -0.0023    -1.244    -0.444    -0.415 -0.2026 -0.0553  0.9777
              Bcc     0.0057     3.028     1.081     1.010  0.9791 -0.0319  0.2011
 
              Baa    -0.0016    -0.877    -0.313    -0.293  0.1094  0.9237  0.3672
    26 H(1)   Bbb    -0.0013    -0.709    -0.253    -0.237  0.2846 -0.3830  0.8788
              Bcc     0.0030     1.586     0.566     0.529  0.9524  0.0084 -0.3048
 
              Baa    -4.2668  -604.105  -215.560  -201.508 -0.1347  0.9182  0.3725
    27 Cu(63) Bbb     1.9178   271.526    96.887    90.571  0.6527 -0.2006  0.7306
              Bcc     2.3490   332.579   118.672   110.936  0.7456  0.3415 -0.5722
 
              Baa    -0.0072    -0.379    -0.135    -0.126  0.0212 -0.3933  0.9192
    28 Cl(35) Bbb    -0.0050    -0.261    -0.093    -0.087  0.9988  0.0493 -0.0019
              Bcc     0.0122     0.640     0.228     0.213 -0.0446  0.9181  0.3939
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Tue Jul 27 10:05:01 2021, MaxMem=  4294967296 cpu:         7.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-5.79725480D-01 5.92653838D+00-2.32246677D+00
 Polarizability= 1.82206928D+02-7.49158481D-01 1.42742721D+02
                -5.84954544D-01-3.61877413D+00 1.43163042D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---   -0.0092   -0.0073   -0.0064   10.9689   14.9206   22.8798
 Low frequencies ---   41.9853   52.7540   59.8657
 Diagonal vibrational polarizability:
      343.1466109     314.2289847     170.0501980
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     40.8256                52.4612                59.2880
 Red. masses --      5.2894                 9.9527                 5.5158
 Frc consts  --      0.0052                 0.0161                 0.0114
 IR Inten    --     10.6576                24.3010                 8.3471
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.09   0.16   0.08    -0.01  -0.21  -0.10    -0.01   0.01  -0.04
     2   6    -0.02   0.08   0.04    -0.09  -0.11  -0.04     0.02  -0.01   0.00
     3   1    -0.07   0.17   0.08    -0.02  -0.25  -0.11     0.01  -0.06  -0.05
     4   1    -0.08   0.23   0.10    -0.03  -0.28  -0.11    -0.01   0.07   0.01
     5   1    -0.17   0.14   0.07     0.09  -0.17  -0.12    -0.05   0.04  -0.12
     6   6    -0.04   0.04   0.02    -0.08  -0.02  -0.01     0.00   0.08   0.02
     7   8    -0.03  -0.08  -0.02    -0.09   0.13   0.03    -0.01   0.08   0.01
     8   8    -0.07   0.13   0.06    -0.06  -0.10  -0.04    -0.02   0.17   0.05
     9   1    -0.07   0.22   0.10    -0.05  -0.21  -0.08    -0.01   0.14   0.05
    10   7    -0.03   0.00   0.01    -0.07  -0.02  -0.02     0.02  -0.09  -0.05
    11   1     0.06   0.11   0.04    -0.19  -0.15  -0.01     0.06  -0.03   0.07
    12   1    -0.10  -0.01   0.01    -0.02  -0.02  -0.01     0.00  -0.09  -0.11
    13   1     0.01   0.01   0.00    -0.10  -0.02  -0.02     0.05  -0.14  -0.03
    14   1     0.24   0.10   0.02     0.08   0.17   0.17     0.11   0.24   0.31
    15   1    -0.01  -0.15  -0.09    -0.06   0.06   0.02     0.06   0.27   0.12
    16   6     0.21   0.10   0.02     0.06   0.10   0.14     0.07   0.09   0.24
    17   7    -0.03  -0.09  -0.01    -0.09   0.06   0.00     0.03   0.19   0.00
    18   1     0.27   0.01  -0.01     0.09   0.02   0.15     0.07   0.00   0.33
    19   8    -0.01  -0.08  -0.01    -0.07  -0.12  -0.08     0.01  -0.13  -0.11
    20   6     0.03   0.06   0.05    -0.05   0.10   0.05     0.03   0.12   0.03
    21   1     0.24   0.21   0.04     0.07   0.12   0.15     0.06   0.02   0.24
    22   1    -0.12  -0.14   0.07    -0.15   0.08  -0.02    -0.02   0.30  -0.13
    23   6     0.02   0.06   0.05    -0.06   0.00  -0.01     0.02  -0.06  -0.07
    24   8     0.03   0.21   0.11    -0.04   0.05   0.03     0.01  -0.15  -0.11
    25   1    -0.04   0.15   0.10    -0.10   0.19   0.05     0.02   0.22  -0.03
    26   1     0.04   0.33   0.17    -0.03   0.16   0.09     0.02  -0.07  -0.08
    27  29    -0.01  -0.11  -0.04    -0.07   0.00  -0.03     0.01  -0.03  -0.05
    28  17     0.03  -0.06  -0.10     0.40   0.05   0.07    -0.10  -0.08   0.11
                      4                      5                      6
                      A                      A                      A
 Frequencies --     77.6321                96.2290               112.7220
 Red. masses --      6.5368                 7.2811                 3.4358
 Frc consts  --      0.0232                 0.0397                 0.0257
 IR Inten    --     18.7124                 0.5513                 5.3199
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.09  -0.24  -0.10     0.08  -0.03   0.18     0.03  -0.05  -0.01
     2   6     0.02  -0.14   0.04     0.04  -0.01   0.06    -0.02   0.01  -0.01
     3   1     0.12  -0.42  -0.12     0.20  -0.02   0.20     0.04  -0.05  -0.01
     4   1     0.06  -0.24  -0.02     0.03  -0.06   0.28     0.02  -0.10  -0.02
     5   1     0.13  -0.14  -0.25     0.05  -0.03   0.17     0.09  -0.04   0.00
     6   6    -0.03   0.09   0.09    -0.09  -0.01   0.02    -0.03   0.03  -0.01
     7   8    -0.04   0.13   0.07    -0.13   0.08  -0.07    -0.04   0.11   0.00
     8   8    -0.07   0.25   0.15    -0.17  -0.11   0.10    -0.03  -0.04  -0.01
     9   1    -0.05   0.16   0.14    -0.12  -0.16   0.18    -0.02  -0.09  -0.01
    10   7     0.05  -0.15  -0.02     0.10   0.03  -0.06    -0.01   0.07   0.00
    11   1    -0.05  -0.22   0.18     0.06   0.00   0.07    -0.07   0.00  -0.01
    12   1     0.10  -0.14  -0.15     0.11   0.03  -0.05     0.01   0.07   0.04
    13   1     0.04  -0.28   0.01     0.18   0.05  -0.06    -0.02   0.10   0.00
    14   1    -0.09  -0.07  -0.01    -0.26  -0.11   0.04     0.37   0.05   0.04
    15   1    -0.02  -0.01   0.02    -0.17   0.00  -0.05    -0.09  -0.34  -0.24
    16   6    -0.05  -0.05   0.00    -0.12  -0.06   0.04     0.28   0.01   0.04
    17   7    -0.01  -0.01   0.02    -0.10  -0.01  -0.04    -0.04  -0.20  -0.04
    18   1    -0.06  -0.01  -0.03    -0.09   0.01  -0.08     0.35  -0.14   0.05
    19   8     0.03  -0.02   0.02     0.15   0.05  -0.03     0.00  -0.02   0.01
    20   6    -0.01  -0.04   0.03    -0.05  -0.06   0.06     0.02  -0.03   0.01
    21   1    -0.04  -0.06   0.02    -0.05  -0.10   0.14     0.29   0.13   0.03
    22   1     0.02  -0.02   0.03    -0.13  -0.01  -0.04    -0.06  -0.36   0.17
    23   6     0.02  -0.02   0.04     0.10   0.00   0.07     0.00  -0.06   0.00
    24   8     0.04  -0.01   0.07     0.19   0.00   0.20    -0.01  -0.11  -0.04
    25   1     0.00  -0.08   0.04    -0.07  -0.12   0.15    -0.07   0.11   0.04
    26   1     0.03  -0.02   0.08     0.14  -0.07   0.28     0.00  -0.08  -0.04
    27  29     0.00   0.01   0.03     0.01   0.05  -0.17     0.00   0.06   0.01
    28  17    -0.02   0.08  -0.23    -0.02  -0.03   0.06    -0.06   0.03   0.01
                      7                      8                      9
                      A                      A                      A
 Frequencies --    127.7650               141.8739               180.4192
 Red. masses --      3.0830                 7.9263                 7.9269
 Frc consts  --      0.0297                 0.0940                 0.1520
 IR Inten    --      9.3627                 1.9401                19.6931
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.13  -0.15  -0.05    -0.01  -0.01   0.02     0.01  -0.02  -0.02
     2   6    -0.03   0.03   0.00     0.01  -0.04  -0.03    -0.06   0.06   0.02
     3   1     0.07  -0.11  -0.05     0.05  -0.03   0.02    -0.06   0.01  -0.02
     4   1     0.11  -0.35  -0.17    -0.02   0.04   0.09     0.01  -0.13  -0.11
     5   1     0.35  -0.13   0.02    -0.08   0.00  -0.03     0.13  -0.02   0.04
     6   6     0.00   0.01   0.00    -0.04  -0.07  -0.05    -0.03   0.10   0.04
     7   8     0.02  -0.14  -0.04    -0.03  -0.29  -0.14    -0.05   0.32   0.11
     8   8    -0.01   0.13   0.02    -0.11   0.14   0.05     0.02  -0.11  -0.04
     9   1    -0.02   0.21   0.03    -0.11   0.27   0.13     0.03  -0.24  -0.10
    10   7    -0.03   0.23   0.11     0.03  -0.08  -0.09    -0.07   0.13   0.09
    11   1    -0.21  -0.01  -0.06     0.06  -0.04  -0.01    -0.15   0.04   0.00
    12   1    -0.02   0.22   0.37     0.06  -0.07  -0.21    -0.16   0.11   0.35
    13   1    -0.03   0.49   0.04     0.04  -0.19  -0.06    -0.03   0.39   0.03
    14   1    -0.03  -0.01   0.00     0.17   0.11   0.09    -0.01   0.03   0.00
    15   1     0.00   0.02   0.02     0.00  -0.04   0.00     0.11   0.13   0.13
    16   6    -0.02  -0.01   0.00     0.08   0.06   0.08    -0.01   0.04   0.00
    17   7     0.00   0.00   0.00    -0.02  -0.02   0.03     0.02   0.05   0.00
    18   1    -0.03   0.00   0.00     0.08  -0.01   0.15    -0.03   0.06   0.01
    19   8    -0.02  -0.04  -0.01     0.03   0.38   0.20     0.06   0.29   0.14
    20   6    -0.01  -0.01   0.00    -0.01   0.05   0.05     0.02   0.04   0.01
    21   1    -0.02  -0.02   0.00     0.04   0.08   0.03    -0.03   0.01  -0.01
    22   1    -0.01   0.02  -0.02    -0.07  -0.03   0.05    -0.05   0.16  -0.13
    23   6    -0.01  -0.01   0.00    -0.01   0.07   0.06     0.04   0.09   0.03
    24   8    -0.01   0.02   0.01    -0.05  -0.22  -0.10     0.01  -0.10  -0.07
    25   1     0.00  -0.02   0.00    -0.03   0.11   0.05     0.03   0.02   0.01
    26   1    -0.01   0.03   0.01    -0.06  -0.40  -0.20     0.01  -0.24  -0.15
    27  29     0.00  -0.02  -0.03    -0.03   0.02  -0.02     0.01  -0.18  -0.03
    28  17    -0.01  -0.01   0.04     0.10  -0.02   0.00     0.00  -0.05  -0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --    197.3535               202.2711               213.8433
 Red. masses --      6.8655                 8.2846                 8.3934
 Frc consts  --      0.1575                 0.1997                 0.2261
 IR Inten    --     32.7058                46.5215                47.7156
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.20   0.05   0.08    -0.14  -0.01  -0.03    -0.03  -0.02  -0.02
     2   6     0.19   0.02   0.00    -0.06  -0.08   0.08    -0.06   0.01  -0.07
     3   1     0.27   0.06   0.09    -0.28   0.01  -0.05     0.10  -0.11  -0.02
     4   1     0.17   0.04   0.14    -0.07   0.05  -0.15    -0.08   0.02   0.14
     5   1     0.16   0.04   0.08    -0.14  -0.04   0.00    -0.10   0.03  -0.13
     6   6     0.13   0.03  -0.02     0.05  -0.07   0.11    -0.13  -0.01  -0.09
     7   8     0.11   0.08  -0.06     0.09  -0.14   0.17    -0.14  -0.02  -0.12
     8   8     0.10   0.01   0.02     0.15   0.04   0.03    -0.20  -0.03  -0.03
     9   1     0.12  -0.03   0.04     0.10   0.10  -0.07    -0.18  -0.02   0.05
    10   7     0.19  -0.04  -0.04    -0.09  -0.10   0.12    -0.02   0.03  -0.13
    11   1     0.25   0.03   0.01    -0.05  -0.07   0.07    -0.05   0.00  -0.06
    12   1     0.15  -0.04  -0.08    -0.10  -0.10   0.13     0.00   0.03  -0.16
    13   1     0.21  -0.07  -0.03    -0.09  -0.08   0.11    -0.01  -0.03  -0.11
    14   1     0.07   0.07   0.08    -0.14  -0.01  -0.06     0.10  -0.10   0.01
    15   1    -0.15  -0.16  -0.05    -0.18  -0.07  -0.22     0.28   0.16   0.25
    16   6    -0.06   0.01   0.07     0.04   0.04  -0.07     0.05  -0.12   0.01
    17   7    -0.15  -0.10   0.04    -0.14  -0.02  -0.15     0.22   0.04   0.06
    18   1    -0.08  -0.08   0.18     0.16   0.04  -0.28    -0.01  -0.08   0.09
    19   8    -0.18   0.01   0.04     0.12   0.08  -0.13     0.01  -0.08   0.14
    20   6    -0.14   0.00   0.04    -0.05   0.02  -0.05     0.17  -0.09   0.00
    21   1    -0.12   0.03  -0.01     0.18   0.11   0.11     0.00  -0.18  -0.05
    22   1    -0.20  -0.16   0.12    -0.17  -0.08  -0.06     0.26   0.17  -0.11
    23   6    -0.18   0.00   0.04     0.07   0.02  -0.06     0.07  -0.05   0.04
    24   8    -0.22   0.02   0.01     0.17  -0.09   0.02    -0.02   0.09  -0.03
    25   1    -0.17   0.06   0.03    -0.13   0.04   0.06     0.24  -0.14  -0.08
    26   1    -0.19   0.04  -0.03     0.12  -0.11   0.13     0.03   0.08  -0.14
    27  29     0.01  -0.09  -0.07    -0.04  -0.07  -0.06     0.05  -0.10   0.00
    28  17    -0.01   0.13   0.03    -0.04   0.26   0.09    -0.04   0.27   0.10
                     13                     14                     15
                      A                      A                      A
 Frequencies --    245.0484               251.0941               256.9833
 Red. masses --      1.3325                 1.1091                 3.2509
 Frc consts  --      0.0471                 0.0412                 0.1265
 IR Inten    --      3.8796                 4.2394                11.8848
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.02   0.11    -0.02   0.00   0.00    -0.03   0.00  -0.01
     2   6    -0.01  -0.04  -0.03    -0.01  -0.01   0.01    -0.01  -0.01   0.02
     3   1    -0.28   0.46   0.16    -0.05   0.02   0.00    -0.06   0.00  -0.02
     4   1     0.08  -0.27  -0.33    -0.01  -0.01  -0.04    -0.01   0.02  -0.04
     5   1     0.21  -0.23   0.60    -0.01  -0.01   0.02    -0.02   0.00  -0.01
     6   6    -0.01  -0.02  -0.03     0.00  -0.01   0.01     0.01  -0.01   0.03
     7   8    -0.01   0.03   0.00     0.00  -0.01   0.02     0.02  -0.01   0.04
     8   8     0.01   0.06  -0.04     0.01   0.00   0.00     0.04   0.00   0.01
     9   1     0.01   0.00  -0.08     0.01   0.00  -0.01     0.03   0.01  -0.01
    10   7     0.00  -0.03  -0.03    -0.01   0.00   0.01    -0.01  -0.01   0.03
    11   1     0.01  -0.02  -0.06    -0.02  -0.01   0.01    -0.01  -0.01   0.02
    12   1     0.01  -0.03  -0.05    -0.01   0.00   0.01    -0.01  -0.01   0.03
    13   1    -0.01  -0.05  -0.03    -0.01   0.00   0.01    -0.01   0.00   0.03
    14   1    -0.02  -0.01   0.00     0.54   0.11  -0.01    -0.24   0.03   0.40
    15   1     0.02   0.01   0.01    -0.01  -0.01  -0.02    -0.02   0.02  -0.05
    16   6     0.01   0.00   0.00    -0.01  -0.03   0.03     0.02  -0.18   0.23
    17   7     0.01   0.00   0.00     0.00  -0.01  -0.01     0.01  -0.02  -0.10
    18   1     0.01   0.00  -0.02    -0.23  -0.14   0.54     0.13  -0.26   0.12
    19   8     0.00   0.00   0.01     0.01   0.02  -0.02     0.00   0.10   0.03
    20   6     0.01   0.00   0.00    -0.01  -0.02  -0.02     0.01  -0.12  -0.09
    21   1     0.02  -0.01   0.02    -0.34  -0.03  -0.44     0.19  -0.35   0.51
    22   1     0.01   0.01  -0.01     0.02  -0.01   0.00     0.05   0.01  -0.14
    23   6     0.01   0.00   0.00     0.00   0.00  -0.01     0.00  -0.03  -0.07
    24   8     0.00   0.00   0.00     0.02   0.03   0.03    -0.03   0.18  -0.05
    25   1     0.01  -0.01   0.00     0.00   0.00  -0.04     0.00  -0.06  -0.12
    26   1     0.01   0.00   0.00     0.00  -0.04   0.02    -0.02   0.00  -0.20
    27  29    -0.01   0.00   0.01     0.00   0.00  -0.01    -0.01   0.02  -0.02
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
                     16                     17                     18
                      A                      A                      A
 Frequencies --    296.8204               315.8858               323.6387
 Red. masses --      6.7455                 5.1970                 2.7808
 Frc consts  --      0.3501                 0.3055                 0.1716
 IR Inten    --     66.8538                18.2850                20.9593
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.16   0.01   0.10    -0.07   0.04  -0.14    -0.06  -0.08   0.18
     2   6     0.10   0.04  -0.02     0.02  -0.02   0.08    -0.08  -0.08  -0.01
     3   1     0.48  -0.15   0.12    -0.44   0.16  -0.17     0.36  -0.27   0.20
     4   1     0.06   0.05   0.42     0.07   0.05  -0.48    -0.18   0.06   0.61
     5   1     0.05   0.09  -0.10     0.04  -0.02   0.03    -0.30  -0.01  -0.08
     6   6     0.07   0.03  -0.05     0.05   0.00   0.10    -0.02  -0.03  -0.01
     7   8     0.06   0.04  -0.07     0.04   0.00   0.06     0.01   0.01   0.10
     8   8     0.07   0.03  -0.04     0.06  -0.04   0.10     0.10   0.10  -0.13
     9   1     0.07   0.02  -0.04     0.06  -0.02   0.10     0.05   0.03  -0.29
    10   7     0.07   0.00   0.00     0.01  -0.05   0.07    -0.04   0.02  -0.02
    11   1     0.13   0.05  -0.03     0.03  -0.03   0.10    -0.09  -0.06  -0.05
    12   1     0.05   0.00   0.01     0.04  -0.04   0.05    -0.01   0.02   0.04
    13   1     0.07   0.02   0.00     0.05  -0.04   0.07    -0.04   0.07  -0.03
    14   1     0.20  -0.03  -0.05     0.09  -0.15  -0.15     0.01  -0.04  -0.04
    15   1     0.16   0.19   0.15     0.13   0.10   0.19     0.02   0.00   0.03
    16   6     0.09  -0.05  -0.04     0.07  -0.03  -0.08     0.01   0.00  -0.02
    17   7     0.08   0.06  -0.06     0.12   0.03   0.09     0.03   0.00   0.04
    18   1     0.06  -0.08   0.04     0.05   0.04  -0.11     0.00   0.02  -0.03
    19   8     0.07  -0.02   0.02    -0.03  -0.08   0.19    -0.02  -0.02   0.06
    20   6     0.07  -0.04  -0.04     0.10  -0.04   0.08     0.02  -0.01   0.03
    21   1     0.04  -0.02  -0.12     0.04   0.05  -0.13     0.01   0.01  -0.03
    22   1     0.09   0.20  -0.24     0.13   0.11  -0.02     0.03   0.00   0.03
    23   6     0.07  -0.03  -0.02     0.01  -0.03   0.12    -0.01  -0.01   0.04
    24   8     0.12   0.00   0.02    -0.11  -0.01  -0.01    -0.05   0.00  -0.01
    25   1     0.09  -0.06  -0.05     0.15  -0.10   0.04     0.04  -0.02   0.02
    26   1     0.09  -0.04   0.05    -0.04   0.07  -0.11    -0.02   0.03  -0.05
    27  29    -0.25  -0.03   0.04    -0.06   0.06  -0.14     0.02   0.02  -0.05
    28  17     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00  -0.01   0.00
                     19                     20                     21
                      A                      A                      A
 Frequencies --    387.8596               395.3985               462.4798
 Red. masses --      2.7875                 2.7186                 3.3977
 Frc consts  --      0.2471                 0.2504                 0.4282
 IR Inten    --     24.4851                 1.3127                30.7839
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.12  -0.01   0.00    -0.01   0.00   0.00    -0.02   0.00  -0.01
     2   6    -0.08   0.19   0.10     0.00   0.00   0.00     0.00  -0.02   0.01
     3   1     0.08  -0.08  -0.02    -0.02   0.00   0.00    -0.08   0.00  -0.02
     4   1     0.06  -0.26  -0.10     0.00   0.01  -0.01     0.01   0.05  -0.05
     5   1     0.41   0.06   0.00    -0.01   0.00   0.00    -0.05   0.00  -0.02
     6   6    -0.08   0.12   0.08    -0.01   0.00   0.00    -0.02  -0.01   0.01
     7   8    -0.03  -0.10   0.12     0.00   0.00   0.01    -0.01   0.00   0.02
     8   8     0.05  -0.06  -0.08     0.00   0.00  -0.01     0.01   0.00  -0.02
     9   1    -0.03   0.22  -0.13     0.00   0.00  -0.01     0.00   0.00  -0.06
    10   7    -0.01  -0.01  -0.12     0.00   0.01  -0.01     0.04   0.02  -0.01
    11   1    -0.06   0.11   0.25    -0.01   0.00   0.00     0.00  -0.02   0.02
    12   1    -0.05   0.00  -0.52     0.01   0.01  -0.01     0.06   0.02   0.04
    13   1     0.06  -0.41  -0.02     0.01   0.00  -0.01     0.08   0.08  -0.02
    14   1     0.00   0.00   0.00     0.18  -0.04  -0.06    -0.23   0.11   0.13
    15   1     0.00   0.00   0.00     0.08   0.32   0.33     0.25  -0.30  -0.06
    16   6     0.00   0.00   0.00     0.14  -0.06  -0.07    -0.05   0.03   0.05
    17   7     0.00   0.00   0.00     0.02   0.11   0.02     0.22  -0.12   0.19
    18   1     0.00   0.00   0.00     0.30  -0.25  -0.16    -0.07   0.09   0.03
    19   8     0.00   0.00   0.00    -0.08   0.08  -0.06    -0.05   0.08  -0.16
    20   6     0.00   0.00   0.00    -0.09  -0.09  -0.07     0.05   0.06  -0.05
    21   1     0.00   0.00   0.00     0.24   0.16   0.01     0.00  -0.19   0.17
    22   1     0.00   0.00   0.00     0.12   0.34  -0.28     0.26  -0.31   0.41
    23   6     0.00   0.00   0.00    -0.13  -0.06  -0.02    -0.08   0.04  -0.06
    24   8     0.00   0.00   0.00    -0.02  -0.05   0.17     0.04  -0.04   0.08
    25   1     0.01   0.00   0.00    -0.05  -0.04  -0.17     0.14   0.09  -0.23
    26   1     0.00   0.00   0.00    -0.09  -0.10   0.31    -0.05  -0.13   0.21
    27  29     0.00   0.00  -0.01     0.03   0.00   0.00    -0.04  -0.01  -0.02
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
                     22                     23                     24
                      A                      A                      A
 Frequencies --    518.6501               546.2501               563.3363
 Red. masses --      3.1584                 4.3776                 1.7771
 Frc consts  --      0.5006                 0.7696                 0.3323
 IR Inten    --      2.2757                24.8902               104.6321
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.05  -0.06     0.09   0.02   0.03     0.01   0.00   0.00
     2   6     0.09  -0.08   0.08     0.04   0.05   0.11     0.00   0.00   0.00
     3   1    -0.28  -0.01  -0.10     0.10  -0.09   0.01     0.00   0.00   0.00
     4   1     0.16   0.31  -0.23     0.06  -0.07   0.01     0.01   0.00   0.00
     5   1    -0.13   0.04  -0.11     0.21   0.08  -0.03     0.01   0.00   0.00
     6   6    -0.13  -0.03   0.01    -0.05   0.07  -0.05    -0.01   0.00   0.00
     7   8    -0.13  -0.03   0.09    -0.08   0.02  -0.16    -0.01   0.00   0.00
     8   8    -0.01   0.04  -0.16    -0.01   0.00  -0.16     0.00   0.00  -0.01
     9   1    -0.11   0.10  -0.38    -0.10   0.36  -0.18    -0.01   0.02  -0.01
    10   7     0.24   0.04   0.02    -0.10  -0.24   0.29     0.00  -0.01   0.01
    11   1     0.13  -0.10   0.15     0.11   0.04   0.18     0.01   0.00   0.01
    12   1     0.28   0.04   0.25    -0.30  -0.26   0.38    -0.01  -0.01   0.04
    13   1     0.31   0.28  -0.04    -0.14  -0.11   0.26     0.01   0.03   0.00
    14   1     0.01   0.00  -0.01    -0.02   0.00   0.01     0.09  -0.08  -0.02
    15   1     0.00   0.03   0.01    -0.07  -0.04  -0.11    -0.04   0.02   0.15
    16   6     0.00   0.01   0.00     0.00   0.00   0.00     0.01  -0.07   0.00
    17   7    -0.04   0.00  -0.05     0.03   0.02   0.00    -0.04   0.01   0.13
    18   1    -0.01   0.00   0.01    -0.01   0.01   0.00     0.07  -0.15  -0.01
    19   8     0.00  -0.02   0.02    -0.01   0.01   0.00     0.06   0.05  -0.07
    20   6    -0.01   0.00   0.00     0.02   0.00   0.00    -0.06  -0.06   0.05
    21   1    -0.01   0.02  -0.01     0.00  -0.03   0.01     0.03   0.11  -0.01
    22   1    -0.07   0.04  -0.09     0.07  -0.07   0.10     0.04   0.02   0.11
    23   6     0.01   0.00   0.01    -0.01   0.00   0.01     0.03   0.03  -0.01
    24   8     0.00   0.00  -0.01    -0.01  -0.01   0.02    -0.01  -0.02  -0.11
    25   1    -0.03   0.00   0.04     0.03   0.01  -0.03    -0.04  -0.14   0.07
    26   1     0.01   0.01  -0.01    -0.02  -0.04   0.03     0.11   0.87   0.23
    27  29    -0.01   0.00   0.02     0.02   0.02  -0.02    -0.01   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     25                     26                     27
                      A                      A                      A
 Frequencies --    570.7116               584.0455               634.3326
 Red. masses --      1.8223                 1.2375                 2.2769
 Frc consts  --      0.3497                 0.2487                 0.5398
 IR Inten    --     83.6286               170.9331                 8.1778
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.05  -0.04   0.02     0.11   0.08  -0.03
     2   6     0.00   0.00   0.00    -0.01  -0.04   0.00     0.04   0.00  -0.13
     3   1     0.00   0.00   0.00    -0.05   0.01   0.03     0.20   0.12  -0.01
     4   1    -0.01  -0.01   0.01    -0.03   0.00   0.01     0.06   0.02   0.03
     5   1     0.00   0.00   0.00    -0.11  -0.06   0.04     0.10   0.05   0.00
     6   6     0.01   0.00   0.00     0.02   0.04   0.01    -0.03  -0.07  -0.03
     7   8     0.01   0.00   0.00     0.01   0.03  -0.03     0.01   0.00   0.17
     8   8     0.00   0.00   0.01     0.03  -0.07   0.00    -0.07  -0.01   0.01
     9   1     0.01  -0.03   0.00    -0.09   0.93   0.26    -0.09   0.32   0.16
    10   7     0.00   0.01   0.00     0.02   0.02  -0.02    -0.04  -0.07  -0.05
    11   1    -0.01   0.00  -0.01    -0.04  -0.07   0.05     0.11   0.06  -0.20
    12   1     0.01   0.01  -0.04     0.06   0.03   0.01    -0.23  -0.10   0.32
    13   1    -0.02  -0.03   0.01     0.05   0.06  -0.03    -0.03   0.30  -0.14
    14   1    -0.09   0.11   0.09     0.00   0.01   0.00     0.02  -0.02  -0.01
    15   1     0.06  -0.02  -0.16     0.02   0.01   0.02    -0.26  -0.09  -0.35
    16   6    -0.03   0.01   0.02     0.00   0.00   0.00     0.01  -0.02  -0.01
    17   7     0.05  -0.02  -0.16     0.00  -0.01   0.00     0.01   0.10  -0.01
    18   1    -0.10   0.06   0.10     0.00   0.00   0.00     0.03  -0.04  -0.02
    19   8    -0.06   0.00   0.07     0.00   0.00   0.00    -0.01   0.00   0.02
    20   6     0.07   0.03  -0.07     0.00   0.00   0.00     0.01  -0.01  -0.01
    21   1    -0.05  -0.13   0.03     0.00   0.00   0.00     0.02   0.00  -0.01
    22   1    -0.01  -0.02  -0.14    -0.02   0.01  -0.03     0.18  -0.18   0.31
    23   6    -0.03   0.03   0.02     0.00   0.00   0.00    -0.01  -0.01   0.00
    24   8    -0.01  -0.09   0.05     0.00   0.00   0.00    -0.01   0.00   0.01
    25   1     0.06   0.02  -0.05     0.00   0.00   0.00     0.02  -0.02  -0.03
    26   1     0.01   0.71   0.54     0.00   0.01   0.01    -0.01   0.00   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     28                     29                     30
                      A                      A                      A
 Frequencies --    656.7650               684.9557               725.0408
 Red. masses --      1.7533                 1.5295                 5.6101
 Frc consts  --      0.4456                 0.4228                 1.7376
 IR Inten    --     82.0865                71.7471                24.4083
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.05   0.02    -0.03  -0.02   0.01     0.02   0.01   0.00
     2   6    -0.03   0.00   0.06    -0.03   0.03   0.02     0.00   0.00   0.00
     3   1    -0.11  -0.06   0.01     0.00  -0.01   0.02     0.03   0.00   0.00
     4   1    -0.04  -0.01  -0.01    -0.06  -0.09   0.02     0.01   0.00   0.00
     5   1    -0.07  -0.04   0.01     0.02  -0.02   0.03     0.03   0.02  -0.01
     6   6     0.01   0.06   0.02     0.01   0.11   0.03     0.00  -0.02   0.00
     7   8     0.00   0.00  -0.08     0.02  -0.03  -0.03    -0.01   0.00   0.01
     8   8     0.04   0.00   0.00     0.02  -0.02   0.02     0.00   0.00   0.00
     9   1     0.05  -0.17  -0.06     0.05  -0.20  -0.01    -0.01   0.03   0.00
    10   7     0.04   0.03  -0.02     0.00  -0.09  -0.11    -0.02  -0.02   0.01
    11   1    -0.06  -0.04   0.12    -0.01  -0.03   0.16     0.02   0.01  -0.02
    12   1     0.05   0.04  -0.06    -0.28  -0.14   0.49    -0.02  -0.02   0.03
    13   1     0.10   0.00  -0.01     0.33   0.57  -0.27    -0.01   0.01   0.00
    14   1     0.04  -0.01  -0.01    -0.01   0.01   0.00     0.00   0.34   0.08
    15   1    -0.38  -0.14  -0.52     0.08   0.03   0.10     0.29  -0.05   0.25
    16   6     0.01  -0.03  -0.01     0.00   0.01   0.00    -0.06   0.17   0.00
    17   7     0.00   0.16   0.00     0.00  -0.03  -0.01    -0.03  -0.06   0.15
    18   1     0.06  -0.09  -0.04    -0.01   0.02   0.01     0.09  -0.11  -0.01
    19   8    -0.01  -0.01   0.04     0.00   0.00   0.00    -0.05  -0.06   0.28
    20   6    -0.02  -0.01  -0.03     0.00   0.00   0.00    -0.22   0.02  -0.21
    21   1     0.03   0.04   0.00    -0.01  -0.01   0.00     0.03   0.28   0.10
    22   1     0.26  -0.28   0.49    -0.04   0.05  -0.10     0.09   0.01   0.05
    23   6     0.00  -0.03  -0.01     0.00   0.00   0.00     0.04  -0.19  -0.21
    24   8     0.01   0.00   0.01     0.00   0.00   0.00     0.21   0.04  -0.05
    25   1     0.00  -0.04  -0.05     0.00   0.01   0.01    -0.17   0.10  -0.36
    26   1     0.00   0.01   0.03     0.00   0.00   0.00     0.14   0.14   0.18
    27  29    -0.01  -0.02   0.01     0.00   0.01   0.01     0.01   0.01  -0.02
    28  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    791.8909               793.5838               867.1740
 Red. masses --      4.3597                 4.2476                 3.1724
 Frc consts  --      1.6108                 1.5761                 1.4056
 IR Inten    --      6.9623                 5.3942                 6.0049
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.03   0.01    -0.02  -0.04  -0.01    -0.13  -0.06   0.05
     2   6    -0.03   0.04   0.06     0.05  -0.06  -0.10    -0.05   0.13   0.10
     3   1    -0.05  -0.15  -0.04     0.10   0.25   0.06    -0.25  -0.43  -0.03
     4   1     0.03  -0.05  -0.08    -0.04   0.08   0.13    -0.18  -0.34  -0.11
     5   1     0.18   0.13  -0.11    -0.28  -0.20   0.17     0.26   0.15  -0.15
     6   6     0.01  -0.20   0.04    -0.01   0.31  -0.06     0.07  -0.10  -0.18
     7   8    -0.08   0.05  -0.06     0.12  -0.08   0.09     0.15   0.04   0.07
     8   8     0.09   0.03   0.04    -0.14  -0.05  -0.06    -0.15   0.03  -0.07
     9   1     0.01   0.15  -0.11    -0.01  -0.24   0.17    -0.01  -0.01   0.29
    10   7    -0.04  -0.01  -0.06     0.05   0.00   0.09     0.10  -0.02   0.03
    11   1     0.07   0.14  -0.10    -0.10  -0.23   0.16     0.19   0.27  -0.03
    12   1    -0.13  -0.02   0.02     0.21   0.02  -0.02    -0.03  -0.04   0.01
    13   1     0.13   0.09  -0.08    -0.19  -0.13   0.12     0.30  -0.02   0.04
    14   1     0.06   0.24   0.15     0.04   0.16   0.10     0.01   0.09   0.03
    15   1     0.06   0.01   0.08     0.05   0.01   0.06     0.03   0.00   0.00
    16   6     0.02  -0.12  -0.03     0.01  -0.07  -0.02    -0.01   0.02   0.00
    17   7    -0.03   0.00   0.04    -0.02   0.00   0.03     0.01  -0.01  -0.01
    18   1     0.11  -0.40   0.09     0.07  -0.25   0.05     0.02  -0.06   0.01
    19   8    -0.10  -0.11   0.03    -0.07  -0.07   0.03     0.02  -0.01   0.00
    20   6    -0.06   0.02  -0.09    -0.04   0.01  -0.06    -0.03  -0.01  -0.02
    21   1     0.11  -0.19   0.12     0.07  -0.11   0.08     0.02   0.05   0.03
    22   1     0.05   0.01   0.02     0.03   0.01   0.01     0.04  -0.01  -0.01
    23   6     0.04   0.36   0.08     0.02   0.22   0.04     0.01   0.00   0.03
    24   8     0.09  -0.05  -0.05     0.06  -0.03  -0.03    -0.02   0.00   0.01
    25   1    -0.02  -0.25   0.07    -0.01  -0.16   0.03     0.00  -0.05  -0.02
    26   1    -0.01  -0.30   0.02     0.00  -0.19   0.01     0.01   0.01  -0.05
    27  29     0.01   0.00   0.00     0.00   0.00  -0.01    -0.01   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --    875.5312               971.2797               982.7022
 Red. masses --      2.8735                 2.3979                 2.1985
 Frc consts  --      1.2978                 1.3328                 1.2509
 IR Inten    --      6.4816                33.3721                12.8368
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01  -0.01    -0.02   0.00  -0.01     0.13   0.00   0.07
     2   6     0.01  -0.02  -0.02     0.00   0.02  -0.03     0.01  -0.09   0.15
     3   1     0.04   0.07   0.00     0.06   0.02   0.00    -0.39  -0.10  -0.02
     4   1     0.03   0.05   0.02    -0.07  -0.09   0.03     0.43   0.55  -0.17
     5   1    -0.04  -0.02   0.02     0.03  -0.01   0.02    -0.18   0.03  -0.13
     6   6    -0.01   0.01   0.03    -0.01   0.00   0.01     0.03  -0.01  -0.06
     7   8    -0.02   0.00  -0.01    -0.01   0.00   0.00     0.08   0.01   0.00
     8   8     0.02   0.00   0.01     0.01   0.00   0.01    -0.06   0.01  -0.04
     9   1     0.00   0.00  -0.05     0.00   0.01  -0.02     0.00  -0.04   0.10
    10   7    -0.02   0.00   0.00     0.03  -0.01   0.01    -0.14   0.03  -0.07
    11   1    -0.03  -0.04   0.00     0.02   0.03  -0.04    -0.16  -0.18   0.21
    12   1     0.01   0.01  -0.01    -0.01  -0.01   0.02    -0.10   0.04  -0.08
    13   1    -0.04   0.00   0.00    -0.01  -0.02   0.01     0.03   0.06  -0.08
    14   1     0.06   0.52   0.16     0.20  -0.20  -0.11     0.03  -0.04  -0.02
    15   1     0.12  -0.02  -0.05    -0.15   0.02  -0.10    -0.02   0.00  -0.02
    16   6    -0.07   0.13  -0.01    -0.08   0.09   0.10    -0.01   0.02   0.02
    17   7     0.08  -0.02  -0.05     0.13  -0.03  -0.08     0.02   0.00  -0.01
    18   1     0.13  -0.31   0.06     0.13  -0.05  -0.15     0.02   0.00  -0.03
    19   8     0.16  -0.03  -0.04    -0.09   0.01  -0.01    -0.02   0.00   0.00
    20   6    -0.13  -0.05  -0.12    -0.04  -0.14   0.14     0.00  -0.03   0.02
    21   1     0.09   0.27   0.19    -0.04   0.69   0.03    -0.01   0.12   0.00
    22   1     0.27  -0.06  -0.03     0.12   0.00  -0.13     0.03   0.00  -0.02
    23   6     0.06   0.00   0.17    -0.03   0.06  -0.05     0.00   0.01  -0.01
    24   8    -0.14  -0.02   0.05     0.07   0.01  -0.05     0.01   0.00  -0.01
    25   1    -0.01  -0.31  -0.12     0.03  -0.34   0.19     0.01  -0.06   0.03
    26   1     0.04   0.07  -0.30    -0.02  -0.12   0.09    -0.01  -0.02   0.02
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --   1077.5746              1083.4692              1106.6111
 Red. masses --      1.4931                 1.8239                 1.3715
 Frc consts  --      1.0215                 1.2615                 0.9895
 IR Inten    --      2.4441                 2.4939                26.1938
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.00   0.10     0.01  -0.01  -0.01     0.00   0.02   0.00
     2   6     0.11  -0.05  -0.05    -0.01   0.02   0.00     0.00  -0.02   0.01
     3   1    -0.28  -0.44  -0.02     0.01   0.07   0.00     0.04   0.00   0.00
     4   1     0.02  -0.13  -0.20     0.01   0.05   0.03    -0.03  -0.05   0.00
     5   1     0.25   0.22  -0.18    -0.08  -0.06   0.03     0.06   0.03   0.01
     6   6    -0.02   0.08   0.02     0.00  -0.01   0.00     0.00   0.00   0.00
     7   8    -0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.02  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00  -0.01  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    10   7    -0.05   0.02  -0.03     0.02   0.00   0.00    -0.01   0.00   0.00
    11   1     0.49   0.13  -0.14    -0.09  -0.01   0.01     0.03  -0.01   0.02
    12   1     0.12   0.04   0.07    -0.11  -0.02  -0.01     0.11   0.02  -0.01
    13   1    -0.40   0.06  -0.06     0.02  -0.04   0.02     0.04   0.02  -0.01
    14   1    -0.02   0.06   0.02    -0.21   0.34   0.11    -0.10  -0.42  -0.12
    15   1    -0.07   0.02   0.02    -0.43   0.15   0.16     0.17   0.04   0.07
    16   6     0.01   0.02  -0.01     0.06   0.15  -0.04     0.06   0.00   0.08
    17   7    -0.01   0.00   0.01    -0.07  -0.01   0.04     0.01   0.00  -0.03
    18   1    -0.02   0.03   0.03    -0.16   0.32   0.20    -0.11   0.44  -0.05
    19   8     0.00   0.00   0.00    -0.03   0.01  -0.01     0.02  -0.02   0.00
    20   6     0.01  -0.02   0.00     0.08  -0.17  -0.01    -0.11  -0.04  -0.05
    21   1     0.00  -0.04   0.01     0.00  -0.36   0.01    -0.14  -0.04  -0.18
    22   1     0.03   0.00  -0.01     0.36   0.01  -0.06     0.49  -0.09   0.01
    23   6     0.00   0.00   0.00    -0.01   0.01  -0.01     0.02   0.06   0.04
    24   8     0.00   0.00   0.00     0.02   0.00  -0.01    -0.01  -0.01   0.00
    25   1     0.01  -0.04   0.01     0.01  -0.20   0.12    -0.30   0.33  -0.03
    26   1     0.00   0.00   0.01    -0.03  -0.02   0.07     0.02   0.02  -0.05
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     40                     41                     42
                      A                      A                      A
 Frequencies --   1122.4121              1183.9100              1191.6049
 Red. masses --      1.5734                 2.3524                 2.5310
 Frc consts  --      1.1678                 1.9426                 2.1174
 IR Inten    --    127.1353               226.4592                65.4073
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.12  -0.04     0.03   0.06   0.03    -0.07  -0.08  -0.08
     2   6    -0.06  -0.12   0.06    -0.12  -0.05  -0.03     0.22   0.06   0.09
     3   1     0.32   0.05  -0.01    -0.06  -0.09  -0.01     0.20   0.19   0.01
     4   1    -0.18  -0.27   0.05     0.06   0.01  -0.07    -0.17  -0.10   0.16
     5   1     0.37   0.18   0.05     0.16   0.16  -0.09    -0.21  -0.27   0.20
     6   6     0.01   0.00   0.00     0.00   0.01  -0.01     0.01  -0.03   0.02
     7   8     0.02   0.00  -0.01     0.01   0.00  -0.01    -0.01   0.00   0.01
     8   8    -0.02   0.00  -0.02     0.01   0.00   0.01    -0.02   0.01  -0.03
     9   1     0.01  -0.01   0.06     0.02  -0.01   0.04    -0.04   0.02  -0.06
    10   7    -0.07   0.00   0.00     0.06  -0.01   0.01    -0.13   0.03  -0.03
    11   1     0.10  -0.14   0.21    -0.17  -0.08   0.00     0.37   0.09   0.12
    12   1     0.61   0.09  -0.05     0.03  -0.02   0.09     0.03   0.06  -0.16
    13   1     0.21   0.16  -0.04    -0.14  -0.04   0.01     0.23   0.11  -0.04
    14   1     0.01   0.10   0.03    -0.17   0.23   0.10    -0.08   0.20   0.07
    15   1     0.03  -0.01   0.00    -0.45   0.05  -0.11     0.03   0.02  -0.02
    16   6    -0.01   0.02  -0.01     0.05  -0.03  -0.09     0.02  -0.02  -0.07
    17   7    -0.03   0.01   0.00     0.16  -0.03  -0.02     0.06   0.00  -0.04
    18   1     0.01  -0.05   0.02    -0.09  -0.05   0.17    -0.04  -0.11   0.12
    19   8    -0.01   0.01   0.00     0.00   0.00   0.01    -0.01   0.01   0.00
    20   6     0.04  -0.02   0.01    -0.17   0.05   0.12    -0.09   0.04   0.11
    21   1     0.02   0.00   0.04     0.05  -0.38   0.01     0.06  -0.25   0.04
    22   1     0.00  -0.02   0.04    -0.11   0.14  -0.21     0.17  -0.02  -0.04
    23   6     0.00  -0.01  -0.01    -0.01  -0.04   0.01    -0.01  -0.04  -0.01
    24   8     0.00   0.00   0.00     0.03   0.01  -0.03     0.02   0.01  -0.02
    25   1     0.07  -0.12   0.05    -0.29   0.22   0.16    -0.20   0.05   0.28
    26   1    -0.02  -0.01   0.03     0.04   0.03  -0.03    -0.02  -0.01   0.04
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --   1200.8430              1251.8059              1260.2872
 Red. masses --      1.3135                 1.1995                 1.3439
 Frc consts  --      1.1160                 1.1075                 1.2577
 IR Inten    --     70.8330               100.0641               286.4790
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01   0.03     0.00  -0.01   0.03     0.02  -0.02   0.02
     2   6    -0.05   0.00  -0.04     0.00   0.00  -0.06     0.00   0.02  -0.04
     3   1    -0.10  -0.06   0.00    -0.05  -0.08   0.01    -0.12  -0.02   0.00
     4   1     0.07   0.06  -0.06     0.09   0.07  -0.11     0.06   0.06  -0.02
     5   1     0.01   0.06  -0.07    -0.01   0.04  -0.07    -0.08  -0.01  -0.05
     6   6     0.00   0.01   0.00     0.00   0.04   0.03    -0.02   0.02  -0.04
     7   8     0.00   0.00   0.00     0.03   0.00   0.00    -0.08  -0.02   0.02
     8   8     0.01   0.00   0.01    -0.02  -0.02   0.03     0.06   0.01  -0.02
     9   1     0.01   0.00   0.00    -0.24   0.08  -0.47     0.34  -0.11   0.62
    10   7     0.03  -0.01   0.02    -0.04  -0.02   0.05    -0.03  -0.02   0.03
    11   1    -0.11   0.01  -0.10    -0.08   0.13  -0.39     0.03   0.09  -0.14
    12   1    -0.01  -0.02   0.02     0.14   0.02  -0.22     0.20   0.02  -0.12
    13   1     0.01  -0.03   0.02     0.63   0.06   0.04     0.35   0.07   0.02
    14   1     0.02   0.13   0.03    -0.01   0.00   0.00    -0.02   0.03   0.01
    15   1     0.57  -0.01   0.11    -0.06  -0.01  -0.03     0.00   0.00  -0.01
    16   6    -0.01  -0.01  -0.04     0.01   0.00   0.00     0.00   0.00  -0.01
    17   7    -0.05   0.02  -0.05     0.01   0.00   0.00     0.00   0.00  -0.01
    18   1     0.02  -0.16   0.05    -0.01   0.02   0.01    -0.02   0.00   0.02
    19   8    -0.01   0.01   0.00     0.00   0.00   0.00    -0.05   0.01  -0.01
    20   6     0.01   0.04   0.08    -0.01  -0.01   0.00     0.00  -0.01   0.01
    21   1     0.05  -0.08   0.07     0.00  -0.01  -0.01     0.01   0.00   0.01
    22   1     0.50  -0.20   0.14    -0.08   0.03  -0.02     0.00  -0.01   0.00
    23   6    -0.01  -0.04  -0.03     0.00   0.00   0.00    -0.01  -0.01   0.02
    24   8     0.00   0.01  -0.01     0.00   0.00   0.00     0.03  -0.01   0.02
    25   1    -0.08  -0.13   0.38     0.00   0.00  -0.02     0.02   0.02  -0.05
    26   1    -0.09  -0.05   0.14     0.01   0.01  -0.01     0.26   0.16  -0.36
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --   1262.4661              1315.4473              1328.0731
 Red. masses --      1.3302                 1.4237                 1.2373
 Frc consts  --      1.2491                 1.4515                 1.2858
 IR Inten    --     73.4822                55.5227                 5.6282
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01     0.04  -0.07   0.00     0.01  -0.02   0.00
     2   6     0.00  -0.01   0.02    -0.09   0.11  -0.03    -0.02   0.02  -0.01
     3   1     0.06   0.01   0.00    -0.11   0.13   0.02    -0.02   0.03   0.00
     4   1    -0.03  -0.03   0.01     0.12   0.21   0.03     0.03   0.05   0.01
     5   1     0.04   0.01   0.03    -0.19  -0.11  -0.03    -0.04  -0.02  -0.01
     6   6     0.01  -0.01   0.02    -0.01  -0.03  -0.03     0.00   0.00  -0.01
     7   8     0.04   0.01  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
     8   8    -0.03  -0.01   0.01     0.01   0.00   0.04     0.00   0.00   0.01
     9   1    -0.18   0.06  -0.32    -0.09   0.04  -0.20    -0.01   0.01  -0.03
    10   7     0.02   0.01  -0.02    -0.01  -0.05   0.00     0.00  -0.01   0.00
    11   1    -0.02  -0.04   0.07     0.32   0.12   0.27     0.09   0.04   0.04
    12   1    -0.11  -0.01   0.07     0.64   0.02   0.13     0.16   0.01   0.00
    13   1    -0.19  -0.04  -0.01    -0.26   0.17  -0.07    -0.01   0.05  -0.01
    14   1     0.00   0.04   0.02    -0.04  -0.02   0.00     0.15   0.10   0.00
    15   1     0.08   0.02   0.04     0.08  -0.04  -0.05    -0.39   0.15   0.17
    16   6    -0.01  -0.01  -0.01     0.02   0.01   0.00    -0.08  -0.03  -0.02
    17   7    -0.02   0.00  -0.02     0.01   0.01   0.00    -0.02  -0.05   0.00
    18   1    -0.01  -0.04   0.03    -0.02   0.07   0.02     0.08  -0.26  -0.08
    19   8    -0.08   0.02  -0.02     0.00   0.00   0.00     0.02  -0.01   0.00
    20   6     0.02   0.01   0.02    -0.02  -0.01   0.00     0.08   0.02   0.01
    21   1     0.02   0.03   0.03    -0.01  -0.05  -0.03     0.05   0.19   0.11
    22   1     0.14  -0.05   0.02    -0.12   0.00   0.03     0.42  -0.01  -0.12
    23   6    -0.02  -0.02   0.04     0.00   0.00   0.00    -0.01   0.01   0.01
    24   8     0.06  -0.02   0.04     0.00   0.00   0.00     0.00   0.00  -0.01
    25   1     0.05   0.06  -0.07     0.03  -0.12   0.01    -0.11   0.59  -0.12
    26   1     0.46   0.28  -0.65     0.01   0.01  -0.02    -0.05  -0.03   0.08
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --   1377.8975              1388.0294              1422.9755
 Red. masses --      1.5608                 1.8477                 1.4259
 Frc consts  --      1.7459                 2.0974                 1.7011
 IR Inten    --     44.5030               282.9253                88.1040
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.12  -0.08   0.09     0.00   0.01  -0.01     0.00   0.00   0.00
     3   1     0.05   0.21  -0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
     4   1     0.04   0.16   0.15     0.00   0.00  -0.01     0.00   0.00   0.00
     5   1    -0.02  -0.10   0.06    -0.01   0.00  -0.01     0.00   0.00   0.00
     6   6     0.03   0.04   0.09     0.00   0.00  -0.01    -0.01   0.00  -0.01
     7   8     0.02   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.03   0.00  -0.05     0.00   0.00   0.01     0.01   0.00   0.01
     9   1     0.03  -0.02   0.11    -0.01   0.00  -0.02     0.00   0.00  -0.01
    10   7     0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.56   0.45  -0.53    -0.01  -0.03   0.05     0.05  -0.01   0.04
    12   1    -0.13  -0.01   0.07     0.04   0.00  -0.02    -0.01   0.00  -0.02
    13   1    -0.06  -0.08   0.02     0.02   0.02   0.00     0.04   0.00   0.01
    14   1     0.00  -0.01   0.00     0.04  -0.13  -0.03    -0.08  -0.09   0.01
    15   1    -0.01   0.00   0.00    -0.40   0.07   0.08    -0.24   0.09   0.12
    16   6     0.00   0.00   0.00     0.00  -0.02   0.04     0.04  -0.03   0.02
    17   7     0.00   0.00   0.00     0.02  -0.04   0.04    -0.03  -0.05  -0.02
    18   1     0.00   0.00   0.00     0.07   0.00  -0.10     0.00   0.08  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.02     0.01   0.00   0.00
    20   6     0.00   0.01   0.00     0.02   0.12  -0.08    -0.06   0.13   0.04
    21   1    -0.01   0.00  -0.01    -0.08   0.02  -0.09    -0.05   0.00  -0.10
    22   1     0.01   0.00  -0.01     0.22   0.07  -0.16     0.37  -0.03  -0.11
    23   6     0.00   0.00  -0.01     0.08   0.02  -0.15    -0.04  -0.04   0.05
    24   8     0.00   0.00   0.00    -0.07  -0.03   0.09     0.03   0.02  -0.03
    25   1     0.00  -0.04   0.03    -0.13  -0.42   0.60     0.53  -0.44  -0.45
    26   1     0.01   0.01  -0.01     0.11   0.10  -0.23    -0.05  -0.05   0.10
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1444.2355              1480.2752              1487.5000
 Red. masses --      1.7219                 1.3431                 1.3603
 Frc consts  --      2.1161                 1.7340                 1.7734
 IR Inten    --    240.3247                43.6333                73.0626
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.01   0.01     0.00   0.00   0.00    -0.08  -0.08   0.04
     2   6     0.06   0.07   0.03     0.00   0.00   0.00    -0.01   0.01  -0.07
     3   1    -0.01  -0.01   0.01     0.00   0.00   0.00     0.34   0.37   0.17
     4   1     0.00   0.05   0.00     0.00   0.00   0.00     0.21   0.32  -0.28
     5   1     0.08   0.03  -0.01     0.00   0.00   0.00     0.33   0.24  -0.34
     6   6     0.07  -0.02   0.16     0.00   0.00   0.00     0.04  -0.03   0.08
     7   8     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00  -0.01
     8   8    -0.06   0.01  -0.09     0.00   0.00   0.00    -0.03   0.01  -0.04
     9   1     0.04  -0.03   0.16     0.00   0.00   0.00     0.04  -0.03   0.10
    10   7     0.00  -0.06  -0.03     0.00   0.00   0.00     0.00   0.02   0.01
    11   1    -0.61   0.06  -0.41     0.00   0.00   0.00     0.18  -0.10   0.29
    12   1     0.46  -0.01   0.08     0.00   0.00   0.00    -0.13   0.00  -0.04
    13   1    -0.31   0.15  -0.11     0.00   0.00   0.00     0.10  -0.04   0.03
    14   1    -0.01  -0.01   0.00    -0.05   0.46   0.31     0.00   0.00   0.00
    15   1    -0.05   0.01   0.01    -0.02   0.00   0.00     0.01   0.00   0.00
    16   6     0.00   0.00   0.00     0.02  -0.12   0.00     0.00   0.00   0.00
    17   7     0.00  -0.01   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.20   0.47  -0.15     0.00   0.00   0.00
    19   8     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
    20   6    -0.01   0.01   0.00     0.02   0.02  -0.05     0.00   0.00   0.00
    21   1     0.00   0.00  -0.01     0.01   0.52  -0.15     0.00   0.00   0.00
    22   1     0.04   0.00  -0.01    -0.02   0.01   0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.04  -0.04   0.07     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.03   0.01  -0.03     0.00   0.00   0.00
    25   1     0.05  -0.04  -0.04    -0.13  -0.05   0.25     0.00   0.00   0.00
    26   1    -0.01   0.00   0.01    -0.02  -0.05   0.05     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1506.5828              1512.2575              1548.5772
 Red. masses --      1.7010                 1.9683                 1.0447
 Frc consts  --      2.2748                 2.6522                 1.4761
 IR Inten    --    105.2052               136.1101                16.8272
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.08  -0.05  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.04  -0.01   0.09     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.21   0.10   0.04    -0.01   0.00   0.00     0.00  -0.01   0.00
     4   1     0.08   0.53   0.14     0.00  -0.03  -0.01     0.00   0.01   0.00
     5   1     0.59   0.03   0.16    -0.03   0.00  -0.01     0.00   0.00   0.01
     6   6    -0.08   0.04  -0.15     0.00   0.00   0.01     0.00   0.00   0.00
     7   8    -0.01  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.05  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.02  -0.06     0.00   0.00   0.01     0.00   0.00   0.00
    10   7     0.00  -0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.23   0.09  -0.31     0.01   0.00   0.01     0.00   0.00   0.00
    12   1     0.08  -0.01   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.13   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.01  -0.01  -0.01     0.14  -0.15  -0.09     0.65  -0.02  -0.14
    15   1     0.00   0.00   0.00    -0.07  -0.03  -0.05    -0.02  -0.02  -0.03
    16   6     0.00   0.00   0.00    -0.03   0.07   0.06    -0.04  -0.01  -0.01
    17   7     0.00   0.00   0.00     0.01   0.00   0.02     0.00   0.00   0.00
    18   1     0.02  -0.01  -0.01     0.39  -0.26  -0.38    -0.18   0.39  -0.12
    19   8     0.00   0.00   0.00    -0.01   0.01  -0.02     0.00   0.00   0.00
    20   6     0.00   0.00  -0.01     0.04   0.03  -0.10    -0.02   0.01  -0.01
    21   1    -0.01  -0.02  -0.01    -0.28  -0.41  -0.20     0.27  -0.24   0.46
    22   1     0.00   0.00   0.00    -0.02   0.07  -0.07     0.02   0.03  -0.04
    23   6    -0.01   0.00   0.01    -0.10  -0.08   0.17     0.00  -0.01   0.01
    24   8     0.00   0.00   0.00     0.07   0.03  -0.07     0.01   0.00  -0.01
    25   1    -0.01   0.00   0.02    -0.20  -0.08   0.38     0.01  -0.08   0.01
    26   1     0.00   0.00   0.00     0.00  -0.02   0.07     0.00   0.01   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1550.7232              1557.1013              1562.8061
 Red. masses --      1.1440                 1.2016                 1.0960
 Frc consts  --      1.6208                 1.7165                 1.5771
 IR Inten    --     82.0648                92.3440                31.4444
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.03   0.02     0.00   0.00   0.00     0.02  -0.02  -0.03
     2   6     0.03  -0.02   0.06     0.00   0.00   0.00     0.01   0.00  -0.06
     3   1    -0.15   0.57   0.10     0.00  -0.01   0.00    -0.57   0.12  -0.06
     4   1    -0.13  -0.37   0.05     0.00   0.00   0.00    -0.19   0.13   0.62
     5   1    -0.15   0.25  -0.58     0.00   0.00   0.01     0.39   0.08   0.00
     6   6    -0.03   0.01  -0.05     0.00   0.00   0.00     0.02  -0.01   0.04
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.02   0.00   0.02     0.00   0.00   0.00    -0.01   0.00  -0.02
     9   1    -0.02   0.01  -0.06     0.00   0.00   0.00    -0.02   0.01  -0.02
    10   7     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.01   0.01
    11   1    -0.11   0.04  -0.16     0.00   0.00   0.00     0.03  -0.10   0.15
    12   1     0.04   0.00   0.03     0.00   0.00   0.00    -0.06   0.00  -0.04
    13   1    -0.07   0.00  -0.01     0.00   0.00   0.00     0.10  -0.01   0.02
    14   1     0.01   0.00   0.00    -0.21  -0.41  -0.20     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.07  -0.01  -0.01     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.01   0.01  -0.03     0.00   0.00   0.00
    17   7     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    18   1    -0.01   0.00   0.01    -0.26  -0.14   0.59     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.03   0.03  -0.07     0.00   0.00   0.00
    21   1     0.01   0.00   0.01     0.27   0.28   0.29     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.01   0.03  -0.03     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.05  -0.03   0.06     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.02   0.01  -0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.09  -0.07   0.20     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.01  -0.03   0.03     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1714.5450              1715.8437              1807.9070
 Red. masses --      1.0940                 1.0938                 8.2644
 Frc consts  --      1.8948                 1.8973                15.9153
 IR Inten    --     68.1287               126.1269              1222.7002
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.01  -0.01   0.01     0.01   0.01  -0.01    -0.03  -0.02   0.05
     3   1     0.01   0.01   0.00    -0.01  -0.02   0.00    -0.01   0.03   0.01
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.02
     5   1     0.01   0.00   0.00    -0.01   0.00   0.00     0.01   0.01  -0.01
     6   6    -0.01   0.00   0.00     0.02   0.00   0.00     0.50   0.09  -0.16
     7   8     0.01   0.00   0.00    -0.01   0.00   0.00    -0.28  -0.06   0.10
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.02
     9   1     0.01   0.00   0.01    -0.01   0.00  -0.01    -0.18   0.07  -0.36
    10   7     0.02  -0.02   0.03    -0.03   0.03  -0.04     0.01  -0.01   0.00
    11   1     0.02   0.00   0.00    -0.03   0.00   0.00     0.00   0.00  -0.01
    12   1    -0.10  -0.01  -0.35     0.16   0.02   0.59    -0.05  -0.01  -0.15
    13   1    -0.12   0.32  -0.08     0.22  -0.54   0.13    -0.12   0.15  -0.05
    14   1     0.03  -0.02  -0.02     0.02  -0.02  -0.01    -0.01  -0.04  -0.03
    15   1    -0.12   0.38   0.46    -0.09   0.23   0.27    -0.07   0.08   0.10
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    17   7     0.03   0.00  -0.05     0.02   0.00  -0.03     0.00   0.00   0.00
    18   1     0.00   0.01  -0.01     0.00   0.01   0.00     0.01  -0.03   0.02
    19   8     0.01   0.00   0.00     0.01   0.00   0.00    -0.21   0.07  -0.08
    20   6    -0.01   0.01  -0.02     0.00   0.00  -0.01    -0.02   0.01  -0.04
    21   1     0.01  -0.03   0.02     0.00  -0.02   0.01     0.00   0.02   0.01
    22   1    -0.24  -0.34   0.44    -0.14  -0.20   0.26    -0.03  -0.06   0.08
    23   6    -0.02   0.00   0.00    -0.01   0.00   0.00     0.37  -0.11   0.13
    24   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.02
    25   1    -0.03  -0.03   0.03    -0.01  -0.02   0.02    -0.01   0.08  -0.09
    26   1     0.01   0.00  -0.01     0.00   0.00  -0.01    -0.17  -0.10   0.26
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1824.5602              3149.4209              3154.2797
 Red. masses --      8.4937                 1.0370                 1.0354
 Frc consts  --     16.6595                 6.0603                 6.0696
 IR Inten    --    123.2960                10.6020                 8.7350
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.04  -0.03   0.00     0.00   0.00   0.00
     2   6     0.03   0.02  -0.04     0.00   0.01   0.00     0.00   0.00   0.00
     3   1     0.00  -0.02  -0.01     0.05   0.08  -0.46     0.00   0.00   0.00
     4   1     0.01   0.01  -0.01     0.54  -0.21   0.22     0.00   0.00   0.00
     5   1    -0.01  -0.01   0.01    -0.15   0.53   0.29     0.00   0.00   0.00
     6   6    -0.39  -0.07   0.12     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.23   0.04  -0.07     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.04   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.14  -0.05   0.27     0.00   0.00   0.00     0.00   0.00   0.00
    10   7    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.02  -0.05  -0.02     0.00   0.00   0.00
    12   1     0.03   0.00   0.10     0.00   0.01   0.00     0.00   0.00   0.00
    13   1     0.10  -0.10   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.05  -0.03     0.00   0.00   0.00    -0.09   0.25  -0.49
    15   1    -0.10   0.09   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.05  -0.01
    17   7     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.01  -0.03   0.03     0.00   0.00   0.00     0.51   0.26   0.29
    19   8    -0.28   0.09  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.03   0.02  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.02   0.01     0.00   0.00   0.00    -0.43   0.06   0.31
    22   1    -0.05  -0.07   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.49  -0.15   0.17     0.00   0.00   0.00     0.00   0.00   0.00
    24   8    -0.04   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    25   1    -0.01   0.10  -0.11     0.00   0.00   0.00    -0.04  -0.02  -0.02
    26   1    -0.22  -0.13   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   3169.5823              3184.0287              3225.9395
 Red. masses --      1.0843                 1.0867                 1.1034
 Frc consts  --      6.4179                 6.4910                 6.7656
 IR Inten    --      5.8200                 5.7839                18.0125
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.00     0.00   0.00   0.00    -0.06   0.06  -0.03
     2   6     0.02  -0.07  -0.03     0.00   0.00   0.00     0.00   0.01   0.00
     3   1     0.00   0.01  -0.06     0.00   0.00   0.00    -0.05  -0.04   0.30
     4   1     0.09  -0.04   0.04     0.00   0.00   0.00     0.67  -0.25   0.27
     5   1     0.01  -0.04  -0.03     0.00   0.00   0.00     0.12  -0.46  -0.26
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.29   0.85   0.41     0.00   0.00   0.00     0.03  -0.08  -0.04
    12   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.01   0.04  -0.08     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    17   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00    -0.06  -0.03  -0.03     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.07  -0.03  -0.04     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.07   0.01   0.05     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.77   0.38   0.48     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   3239.7962              3241.5331              3242.9054
 Red. masses --      1.1050                 1.1041                 1.1045
 Frc consts  --      6.8335                 6.8355                 6.8438
 IR Inten    --     13.2353                 7.1406                 9.9790
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.01  -0.02  -0.09     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00    -0.10  -0.15   0.80     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.06  -0.03   0.01     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.13   0.48   0.25     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.02   0.07   0.03     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.07  -0.23   0.43     0.00   0.00   0.00    -0.12   0.30  -0.58
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   6    -0.08   0.00  -0.04     0.00   0.00   0.00    -0.04  -0.02   0.08
    17   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.60   0.32   0.34     0.00   0.00   0.00     0.03   0.01   0.03
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.31  -0.05  -0.24     0.00   0.00   0.00     0.60  -0.10  -0.42
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.11   0.06   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   3610.6331              3614.4342              3688.6815
 Red. masses --      1.0541                 1.0539                 1.0925
 Frc consts  --      8.0962                 8.1122                 8.7581
 IR Inten    --     38.7853                61.8899                44.4736
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   7     0.01  -0.05   0.03     0.00   0.01  -0.01     0.01  -0.05  -0.05
    11   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    12   1    -0.10   0.81   0.04     0.02  -0.13  -0.01    -0.05   0.49   0.01
    13   1     0.02  -0.16  -0.52     0.00   0.03   0.09    -0.03   0.19   0.72
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.02  -0.08   0.05    -0.10  -0.48   0.31    -0.06  -0.29   0.20
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   7     0.00   0.00  -0.01     0.00  -0.01  -0.06     0.01   0.04   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.10   0.08     0.08   0.63   0.48    -0.03  -0.20  -0.16
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   3689.4061              3931.6897              3936.9103
 Red. masses --      1.0927                 1.0673                 1.0669
 Frc consts  --      8.7630                 9.7205                 9.7427
 IR Inten    --    119.5598               261.4296               246.8268
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.01   0.02
     9   1     0.00   0.00   0.00     0.02   0.00  -0.01     0.91   0.20  -0.35
    10   7     0.00  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.03   0.24   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.01   0.09   0.35     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.12   0.59  -0.42     0.00   0.00   0.00     0.00   0.00   0.00
    16   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   7    -0.01  -0.07   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.06   0.40   0.33     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   8     0.00   0.00   0.00    -0.06   0.02  -0.02     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.88  -0.26   0.39    -0.02   0.00  -0.01
    27  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  1 and mass   1.00783
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  6 and mass  12.00000
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  7 and mass  14.00307
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  6 and mass  12.00000
 Atom    17 has atomic number  7 and mass  14.00307
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  8 and mass  15.99491
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  8 and mass  15.99491
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number 29 and mass  62.92960
 Atom    28 has atomic number 17 and mass  34.96885
 Molecular mass:   275.99381 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  2174.982335773.877355979.54351
           X            1.00000  -0.00106  -0.00080
           Y            0.00087   0.97637  -0.21608
           Z            0.00101   0.21608   0.97637
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.03982     0.01500     0.01449
 Rotational constants (GHZ):           0.82977     0.31257     0.30182
 Zero-point vibrational energy     613503.1 (Joules/Mol)
                                  146.63075 (Kcal/Mol)
 Warning -- explicit consideration of  26 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     58.74    75.48    85.30   111.70   138.45
          (Kelvin)            162.18   183.83   204.12   259.58   283.95
                              291.02   307.67   352.57   361.27   369.74
                              427.06   454.49   465.64   558.04   568.89
                              665.40   746.22   785.93   810.51   821.13
                              840.31   912.66   944.94   985.50  1043.17
                             1139.35  1141.79  1247.67  1259.69  1397.45
                             1413.89  1550.39  1558.87  1592.16  1614.90
                             1703.38  1714.45  1727.74  1801.07  1813.27
                             1816.40  1892.63  1910.80  1982.48  1997.06
                             2047.34  2077.93  2129.78  2140.18  2167.63
                             2175.80  2228.05  2231.14  2240.32  2248.53
                             2466.84  2468.71  2601.17  2625.13  4531.31
                             4538.30  4560.32  4581.10  4641.40  4661.34
                             4663.84  4665.81  5194.89  5200.36  5307.18
                             5308.23  5656.82  5664.33
 
 Zero-point correction=                           0.233671 (Hartree/Particle)
 Thermal correction to Energy=                    0.250459
 Thermal correction to Enthalpy=                  0.251403
 Thermal correction to Gibbs Free Energy=         0.187768
 Sum of electronic and zero-point Energies=          -2747.351122
 Sum of electronic and thermal Energies=             -2747.334334
 Sum of electronic and thermal Enthalpies=           -2747.333390
 Sum of electronic and thermal Free Energies=        -2747.397025
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  157.165             59.476            133.932
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             42.744
 Rotational               0.889              2.981             32.685
 Vibrational            155.388             53.514             57.125
 Vibration     1          0.594              1.981              5.219
 Vibration     2          0.596              1.977              4.722
 Vibration     3          0.597              1.974              4.481
 Vibration     4          0.599              1.964              3.950
 Vibration     5          0.603              1.952              3.529
 Vibration     6          0.607              1.939              3.221
 Vibration     7          0.611              1.925              2.979
 Vibration     8          0.615              1.911              2.778
 Vibration     9          0.629              1.866              2.324
 Vibration    10          0.637              1.844              2.158
 Vibration    11          0.639              1.837              2.112
 Vibration    12          0.644              1.820              2.011
 Vibration    13          0.660              1.771              1.766
 Vibration    14          0.663              1.761              1.723
 Vibration    15          0.667              1.751              1.682
 Vibration    16          0.690              1.680              1.435
 Vibration    17          0.703              1.643              1.331
 Vibration    18          0.708              1.628              1.292
 Vibration    19          0.756              1.496              1.008
 Vibration    20          0.762              1.480              0.980
 Vibration    21          0.820              1.333              0.759
 Vibration    22          0.874              1.209              0.613
 Vibration    23          0.901              1.148              0.552
 Vibration    24          0.919              1.111              0.517
 Vibration    25          0.927              1.095              0.503
 Vibration    26          0.941              1.066              0.478
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.429580D-86        -86.366956       -198.867266
 Total V=0       0.130018D+22         21.114004         48.616791
 Vib (Bot)       0.384209-101       -101.415433       -233.517663
 Vib (Bot)    1  0.506765D+01          0.704807          1.622878
 Vib (Bot)    2  0.393953D+01          0.595444          1.371061
 Vib (Bot)    3  0.348333D+01          0.541995          1.247990
 Vib (Bot)    4  0.265377D+01          0.423864          0.975983
 Vib (Bot)    5  0.213423D+01          0.329241          0.758104
 Vib (Bot)    6  0.181590D+01          0.259092          0.596581
 Vib (Bot)    7  0.159651D+01          0.203173          0.467823
 Vib (Bot)    8  0.143249D+01          0.156090          0.359411
 Vib (Bot)    9  0.111308D+01          0.046528          0.107134
 Vib (Bot)   10  0.101136D+01          0.004907          0.011298
 Vib (Bot)   11  0.984923D+00         -0.006598         -0.015192
 Vib (Bot)   12  0.927352D+00         -0.032756         -0.075423
 Vib (Bot)   13  0.798315D+00         -0.097826         -0.225252
 Vib (Bot)   14  0.776882D+00         -0.109645         -0.252467
 Vib (Bot)   15  0.756931D+00         -0.120944         -0.278484
 Vib (Bot)   16  0.641855D+00         -0.192563         -0.443392
 Vib (Bot)   17  0.596553D+00         -0.224351         -0.516588
 Vib (Bot)   18  0.579572D+00         -0.236892         -0.545465
 Vib (Bot)   19  0.463584D+00         -0.333871         -0.768767
 Vib (Bot)   20  0.452290D+00         -0.344583         -0.793433
 Vib (Bot)   21  0.367019D+00         -0.435312         -1.002342
 Vib (Bot)   22  0.311604D+00         -0.506397         -1.166021
 Vib (Bot)   23  0.288324D+00         -0.540120         -1.243671
 Vib (Bot)   24  0.274999D+00         -0.560669         -1.290987
 Vib (Bot)   25  0.269483D+00         -0.569468         -1.311249
 Vib (Bot)   26  0.259850D+00         -0.585277         -1.347650
 Vib (V=0)       0.116286D+07          6.065528         13.966394
 Vib (V=0)    1  0.559226D+01          0.747587          1.721383
 Vib (V=0)    2  0.447113D+01          0.650418          1.497642
 Vib (V=0)    3  0.401904D+01          0.604122          1.391042
 Vib (V=0)    4  0.320047D+01          0.505213          1.163296
 Vib (V=0)    5  0.269201D+01          0.430077          0.990290
 Vib (V=0)    6  0.238348D+01          0.377211          0.868561
 Vib (V=0)    7  0.217298D+01          0.337056          0.776099
 Vib (V=0)    8  0.201724D+01          0.304757          0.701730
 Vib (V=0)    9  0.172023D+01          0.235586          0.542457
 Vib (V=0)   10  0.162821D+01          0.211710          0.487480
 Vib (V=0)   11  0.160457D+01          0.205358          0.472855
 Vib (V=0)   12  0.155356D+01          0.191327          0.440547
 Vib (V=0)   13  0.144197D+01          0.158956          0.366010
 Vib (V=0)   14  0.142387D+01          0.153472          0.353382
 Vib (V=0)   15  0.140716D+01          0.148344          0.341575
 Vib (V=0)   16  0.131362D+01          0.118470          0.272787
 Vib (V=0)   17  0.127838D+01          0.106660          0.245593
 Vib (V=0)   18  0.126544D+01          0.102243          0.235423
 Vib (V=0)   19  0.118184D+01          0.072560          0.167075
 Vib (V=0)   20  0.117422D+01          0.069748          0.160600
 Vib (V=0)   21  0.112024D+01          0.049313          0.113547
 Vib (V=0)   22  0.108915D+01          0.037088          0.085397
 Vib (V=0)   23  0.107717D+01          0.032286          0.074342
 Vib (V=0)   24  0.107064D+01          0.029642          0.068252
 Vib (V=0)   25  0.106800D+01          0.028570          0.065785
 Vib (V=0)   26  0.106349D+01          0.026734          0.061557
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.180221D+09          8.255804         19.009692
 Rotational      0.310200D+07          6.491642         14.947558
 
                                                        Ala_RS_Cis_Neu_CuCl_2
                                                             IR Spectrum
 
     33      3333       33333333                                    1111111111111111111111111111                                     
     99      6666       22221111                                    88775555554444333322221111009988777666555554333322222211111      
     33      8811       44428754                                    2011655410884287216650982087877699285387641698219554109842197554 
     72      9941       32064049                                    5865371927704388852021242738316742557441369258467715427028368921 
 
     XX      XXXX       XXXXXXXX                                    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX 
     XX      X                                                      XXX  X  XX  X X    XX  XX             X X                        
     XX                                                              X          X X    X   X              X                          
     XX                                                              X          X X    X   X                                         
                                                                     X            X    X                                             
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
                                                                     X                                                               
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000002781   -0.000004322    0.000008148
      2        6           0.000003318    0.000005015    0.000007877
      3        1           0.000000472   -0.000002591    0.000003046
      4        1           0.000005500    0.000001029    0.000013010
      5        1           0.000000318   -0.000009579    0.000010061
      6        6           0.000007919    0.000004861    0.000018422
      7        8           0.000009205    0.000004244    0.000011856
      8        8           0.000009991    0.000003718    0.000022156
      9        1           0.000011506    0.000004427    0.000023701
     10        7          -0.000001933    0.000000483   -0.000001522
     11        1           0.000004296    0.000011237    0.000004693
     12        1          -0.000002211   -0.000006130   -0.000001312
     13        1          -0.000001483    0.000003154   -0.000005819
     14        1          -0.000010284   -0.000014751   -0.000015574
     15        1          -0.000006004   -0.000002234   -0.000014586
     16        6          -0.000006290   -0.000011249   -0.000010000
     17        7          -0.000003233    0.000000898   -0.000013103
     18        1          -0.000004881   -0.000014043   -0.000004230
     19        8           0.000001322    0.000003521    0.000003303
     20        6          -0.000003323   -0.000000940   -0.000011023
     21        1          -0.000006005   -0.000014439   -0.000009706
     22        1          -0.000003967    0.000007758   -0.000013874
     23        6          -0.000001034    0.000000692   -0.000000603
     24        8          -0.000000551    0.000002114   -0.000000196
     25        1          -0.000005881    0.000001547   -0.000015918
     26        1          -0.000003169    0.000000435   -0.000005166
     27       29           0.000000580    0.000005078    0.000000248
     28       17           0.000003041    0.000020069   -0.000003890
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000023701 RMS     0.000008389
 Red2BG is reusing G-inverse.
 Leave Link  716 at Tue Jul 27 10:05:01 2021, MaxMem=  4294967296 cpu:         4.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0336\Freq\UBHandHLYP\6-31++G(d,p)\C6H14Cl1Cu1N2O4(1+,
 2)\ACF6\27-Jul-2021\0\\#P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) 
 CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Ala_RS_Cis_Neu_C
 uCl_2\\1,2\C,-9.9556324087,4.91604665,1.2298366975\C,-9.2206125305,4.3
 97340743,0.0011759442\H,-10.7084674006,4.1920032882,1.5206495778\H,-10
 .4778985023,5.8460890385,1.0263976364\H,-9.2773399859,5.0688139184,2.0
 640436533\C,-8.0963978429,5.292971049,-0.482864546\O,-7.0612588474,4.8
 225189444,-0.9246027732\O,-8.240408139,6.5864909631,-0.4738482598\H,-9
 .0757648593,6.8800326443,-0.1033103096\N,-8.6503819371,3.0542041705,0.
 1889156209\H,-9.9093197364,4.3396925257,-0.8398893733\H,-8.3585852842,
 2.9320289154,1.1502646734\H,-9.3603226606,2.3570596423,0.0164317273\H,
 -4.8810814239,-0.3103980935,1.0881198379\H,-6.9264905592,0.445520953,0
 .1281389101\C,-4.4916056469,0.5549198991,0.5628219882\N,-6.5751267994,
 0.8291478786,-0.7372696244\H,-4.7231850779,1.4484994327,1.1339819671\O
 ,-5.1751008612,2.8171209565,-1.762844932\C,-5.1225776997,0.6180406334,
 -0.827915207\H,-3.4142418569,0.4506268114,0.5029008909\H,-7.0525521648
 ,0.3377669721,-1.48113963\C,-4.5467382603,1.7836673894,-1.6034727393\O
 ,-3.3397440008,1.7046883743,-2.084653294\H,-4.9040277606,-0.3005121375
 ,-1.3658803459\H,-2.9253718442,0.848046068,-1.9554692273\Cu,-7.0549422
 216,2.8055637669,-1.0566373854\Cl,-8.3164436877,2.5347586031,-3.131171
 4776\\Version=ES64L-G09RevD.01\State=2-A\HF=-2747.5847929\S2=0.752445\
 S2-1=0.\S2A=0.750005\RMSD=6.339e-09\RMSF=8.389e-06\ZeroPoint=0.233671\
 Thermal=0.2504588\Dipole=-0.0037989,-2.5150331,5.8760858\DipoleDeriv=0
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 ,-0.0176626,0.2136384,-0.051919,-0.041415,0.0047712,0.2004127,0.226208
 1,-0.0142633,-0.0495555,0.0418648,0.2513545,0.0338555,-0.0120796,0.066
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 678841,-0.0107779,0.0712174,0.007808,0.2326128,0.0042383,-0.0340632,-0
 .0266358,0.2653008,0.064773,-0.0040116,0.0147043,0.2414487,-0.0225568,
 -0.0673591,0.0720944,-0.0032175,0.0206087,0.0501816,-0.0031252,-0.0350
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 754029,-0.0920011,0.0732693,-0.4996784,0.0885391,0.0643935,0.0204775,0
 .0455305,-0.0499592,-0.097858,-0.0141611,-0.0310291,0.0182715,-1.55261
 15,0.5038701,0.138631,0.8272663,-1.3828628,0.160892,0.1003552,0.135114
 1,-0.6029533,0.6773119,-0.0813222,0.011511,0.05075,0.0333289,0.1246037
 ,0.0089592,0.1543351,0.0529712,-0.1025333,0.0301391,-0.0035866,0.01018
 69,0.1214585,-0.0084048,0.0505696,-0.0088664,0.0566075,0.221283,0.0161
 238,0.0500257,-0.049174,0.3045959,-0.0741604,0.0437416,-0.0284275,0.26
 47063,2.2793178,-0.6558761,-0.558716,-0.8981557,1.7037932,-0.343535,-0
 .4583228,-0.2377634,0.8273088,-1.7557676,0.4204916,0.3953864,0.1785821
 ,-0.5441527,0.0046913,0.497151,-0.1355112,-0.6205264,-0.0396459,0.0341
 389,0.0218749,0.0417913,0.0325496,-0.0439012,0.0468859,-0.0661189,0.01
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 3,1.9449606,0.2226269,-0.086937,0.2536399,1.685179,-0.9469442,0.013444
 4,-0.2206781,0.0147128,-0.8446763,-0.0611701,-0.2010303,-0.0534623,-1.
 209447\Polar=164.2049383,-19.1425284,159.6233041,-7.1019085,1.3952389,
 144.2844486\PG=C01 [X(C6H14Cl1Cu1N2O4)]\NImag=0\\0.59728768,0.01778426
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 .04427113,0.55760943,0.01726469,-0.09933566,-0.03632667,-0.00575660,0.
 52157990,0.04229469,-0.02378226,-0.17247636,0.04304279,0.00381414,0.59
 015073,-0.18960171,-0.13629982,0.05163656,-0.01328085,-0.01087589,0.00
 642104,0.20236465,-0.13886364,-0.18306271,0.05286135,0.01143590,0.0081
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 5,-0.11552829,0.11736040,-0.02627531,-0.00807180,0.01180801,-0.0051605
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 There ain't no surer way to find out whether you
 like people or hate them than to travel with them.
                                     -- Mark Twain
 Job cpu time:      12 days 11 hours  7 minutes  5.9 seconds.
 File lengths (MBytes):  RWF=   1266 Int=      0 D2E=      0 Chk=     35 Scr=      2
 Normal termination of Gaussian 09 at Tue Jul 27 10:05:01 2021.
